Summary

IMPPAT Phytochemical identifier: IMPHY003522

Phytochemical name: 1-Methylpyrrolidine-3-carboxylic acid

Synonymous chemical names:
1-methylpyrrolidine-3-carboxylic acid, achyranthine

External chemical identifiers:
CID:322598, SureChEMBL:SCHEMBL992118, MolPort-001-794-865

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Chemical structure information

SMILES:
CN1CCC(C1)C(=O)O

InChI:
InChI=1S/C6H11NO2/c1-7-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)

InChIKey:
LJGFIWDOHOWUOY-UHFFFAOYSA-N

DeepSMILES:
CNCCCC5)C=O)O

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

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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: Organoheterocyclic compounds

ClassyFire Class: Pyrrolidines

ClassyFire Subclass: Pyrrolidine carboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP-Likeness score: -0.541

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Chemical structure download