2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid

C12H18N2O3 — CID 103196646

IUPAC2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid
SMILESO=C1NCC2C1CCCN2C(C(=O)O)C1CC1
InChIInChI=1S/C12H18N2O3/c15-11-8-2-1-5-14(9(8)6-13-11)10(12(16)17)7-3-4-7/h7-10H,1-6H2,(H,13,15)(H,16,17)
InChIKeyICNMFLXFPCYBHO-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.06
Rot. Bonds3

About 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid

2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid (PubChem CID 103196646) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid
PubChem CID103196646
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid
SMILESO=C1NCC2C1CCCN2C(C(=O)O)C1CC1
InChIInChI=1S/C12H18N2O3/c15-11-8-2-1-5-14(9(8)6-13-11)10(12(16)17)7-3-4-7/h7-10H,1-6H2,(H,13,15)(H,16,17)
InChIKeyICNMFLXFPCYBHO-UHFFFAOYSA-N
XLogP0.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid with MolForge

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Related Compounds

2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanehydrazide
CID 103198404
tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate
CID 103196641
(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197364
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
3-methyl-3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197268
2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]cyclopentane-1-carboxylic acid
CID 103343577
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
1-(2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196944
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]pentanoic acid
CID 103197292
1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103197357
5-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylic acid
CID 103197775
1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194861

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid (CID 103196646) is 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid is O=C1NCC2C1CCCN2C(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid?
The InChIKey is ICNMFLXFPCYBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-11-8-2-1-5-14(9(8)6-13-11)10(12(16)17)7-3-4-7/h7-10H,1-6H2,(H,13,15)(H,16,17).
What are the key properties of 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid?
2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid has a molecular weight of 238.29 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetic acid is sourced from PubChem (CID 103196646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).