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

C14H21N3O4 — CID 103197380

IUPAC(3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C1NCC2C1CCCN2C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H21N3O4/c18-12-10-4-2-6-17(11(10)7-15-12)14(21)16-5-1-3-9(8-16)13(19)20/h9-11H,1-8H2,(H,15,18)(H,19,20)/t9-,10?,11?/m1/s1
InChIKeySEBSVUVHHTZUQY-KPPDAEKUSA-N
MW295.34 g/mol
LogP0.11
Rot. Bonds1

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

(3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 103197380) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID103197380
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C1NCC2C1CCCN2C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H21N3O4/c18-12-10-4-2-6-17(11(10)7-15-12)14(21)16-5-1-3-9(8-16)13(19)20/h9-11H,1-8H2,(H,15,18)(H,19,20)/t9-,10?,11?/m1/s1
InChIKeySEBSVUVHHTZUQY-KPPDAEKUSA-N
XLogP0.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 103197309
(3R)-1-(2-cyclopentylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120757
1-[(2R)-pyrrolidine-2-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195313
1-(pyrrolidine-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195340
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
(3S)-1-(2-methylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81126014
1-(5-methylpiperidine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196161
1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198348
1-(2-methylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 43135680
cyclopentyl 5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 112738873
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195404
(3R)-1-(5-oxopyrrolidine-3-carbonyl)piperidine-3-carboxylic acid
CID 83192912

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid (CID 103197380) is (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid is O=C1NCC2C1CCCN2C(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is SEBSVUVHHTZUQY-KPPDAEKUSA-N. The full InChI is InChI=1S/C14H21N3O4/c18-12-10-4-2-6-17(11(10)7-15-12)14(21)16-5-1-3-9(8-16)13(19)20/h9-11H,1-8H2,(H,15,18)(H,19,20)/t9-,10?,11?/m1/s1.
What are the key properties of (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid?
(3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 103197380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).