3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid

C15H18N2O4 — CID 107265247

IUPAC3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)C2NCC3CCCC32)c1
InChIInChI=1S/C15H18N2O4/c18-12-5-4-8(15(20)21)6-11(12)17-14(19)13-10-3-1-2-9(10)7-16-13/h4-6,9-10,13,16,18H,1-3,7H2,(H,17,19)(H,20,21)
InChIKeyIRIGIZGHEZSGME-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.42
Rot. Bonds3

About 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid

3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid (PubChem CID 107265247) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid
PubChem CID107265247
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)C2NCC3CCCC32)c1
InChIInChI=1S/C15H18N2O4/c18-12-5-4-8(15(20)21)6-11(12)17-14(19)13-10-3-1-2-9(10)7-16-13/h4-6,9-10,13,16,18H,1-3,7H2,(H,17,19)(H,20,21)
InChIKeyIRIGIZGHEZSGME-UHFFFAOYSA-N
XLogP1.42
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid?
The IUPAC name of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid (CID 107265247) is 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(NC(=O)C2NCC3CCCC32)c1.
What is the InChIKey of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid?
The InChIKey is IRIGIZGHEZSGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-12-5-4-8(15(20)21)6-11(12)17-14(19)13-10-3-1-2-9(10)7-16-13/h4-6,9-10,13,16,18H,1-3,7H2,(H,17,19)(H,20,21).
What are the key properties of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid?
3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-hydroxybenzoic acid is sourced from PubChem (CID 107265247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).