Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013795

Phytochemical name: Trans-4-methoxy-1-methyl-l-proline; trans-n-methyl-4-methoxyproline

Synonymous chemical names:
trans-n-methyl-4-methoxyproline, trans-4-Methoxy-1-methyl-L-proline; trans-N-Methyl-4-methoxyproline

External chemical identifiers:
CID:CID_14704646

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Chemical structure information

SMILES:
CO[C@H]1CN([C@@H](C1)C(=O)O)C

InChI:
InChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1

InChIKey:
LCRFCICIBIZKQT-RITPCOANSA-N

DeepSMILES:
CO[C@H]CN[C@@H]C5)C=O)O)))C

Functional groups:
COC, CN(C)C, CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCNC1

Scaffold Graph/Node level:
C1CCNC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolidine alkaloids

NP-Likeness score: 0.554

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Chemical structure download