1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid

C14H21N3O4 — CID 103197357

IUPAC1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C1NCC2C1CCCN2C(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C14H21N3O4/c18-11-9-4-3-7-17(10(9)8-15-11)13(21)16-14(12(19)20)5-1-2-6-14/h9-10H,1-8H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyXEWYXZLRQUWNOJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.30
Rot. Bonds2

About 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid

1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 103197357) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID103197357
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C1NCC2C1CCCN2C(=O)NC1(C(=O)O)CCCC1
InChIInChI=1S/C14H21N3O4/c18-11-9-4-3-7-17(10(9)8-15-11)13(21)16-14(12(19)20)5-1-2-6-14/h9-10H,1-8H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyXEWYXZLRQUWNOJ-UHFFFAOYSA-N
XLogP0.30
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclobutyl]acetic acid
CID 103197284
1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopentane-1-carbonitrile
CID 103195523
(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197364
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
1-[1-(aminomethyl)cycloheptanecarbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195078
N-(3-chloropropanoyl)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
CID 103197422
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
2-[2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]ethoxy]acetic acid
CID 103197401
1-[(2-ethylpyrrolidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 61208422
N'-hydroxy-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103198161
cyclopentyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 112738873
N'-hydroxy-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopropane-1-carboximidamide
CID 103197557

Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 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) is 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid is O=C1NCC2C1CCCN2C(=O)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is XEWYXZLRQUWNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c18-11-9-4-3-7-17(10(9)8-15-11)13(21)16-14(12(19)20)5-1-2-6-14/h9-10H,1-8H2,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid?
1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103197357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).