2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid

C15H20N2O3 — CID 104824853

IUPAC2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
SMILESNc1cccc(CN2CC3CCC(O)C3C2)c1C(=O)O
InChIInChI=1S/C15H20N2O3/c16-12-3-1-2-10(14(12)15(19)20)7-17-6-9-4-5-13(18)11(9)8-17/h1-3,9,11,13,18H,4-8,16H2,(H,19,20)
InChIKeyMTFDSRWQDRCLTD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.17
Rot. Bonds3

About 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid

2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid (PubChem CID 104824853) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
PubChem CID104824853
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
SMILESNc1cccc(CN2CC3CCC(O)C3C2)c1C(=O)O
InChIInChI=1S/C15H20N2O3/c16-12-3-1-2-10(14(12)15(19)20)7-17-6-9-4-5-13(18)11(9)8-17/h1-3,9,11,13,18H,4-8,16H2,(H,19,20)
InChIKeyMTFDSRWQDRCLTD-UHFFFAOYSA-N
XLogP1.17
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-fluoro-6-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 104320646
2-amino-4-fluoro-5-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 104322476
methyl 2-amino-4-fluoro-5-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoate
CID 104322491
2-Amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
CID 107478677
2-Amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107478837
3-fluoro-2-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 113399267
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzoic acid
CID 115561183
3-Amino-2-(2-pyrrolidin-1-ylethyl)benzoic acid
CID 84043762
3-Amino-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 84685718
3-Amino-2-(1-methylpyrrolidin-3-yl)benzoic acid
CID 84685721
2-Amino-6-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoic acid
CID 102631614
Methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate
CID 102777700

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid (CID 104824853) is 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid is Nc1cccc(CN2CC3CCC(O)C3C2)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid?
The InChIKey is MTFDSRWQDRCLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-12-3-1-2-10(14(12)15(19)20)7-17-6-9-4-5-13(18)11(9)8-17/h1-3,9,11,13,18H,4-8,16H2,(H,19,20).
What are the key properties of 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid?
2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 104824853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).