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

C16H20N2O3 — CID 102893095

IUPAC5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C2NCC3CCCC32)cc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-9-5-6-11(7-13(9)16(20)21)18-15(19)14-12-4-2-3-10(12)8-17-14/h5-7,10,12,14,17H,2-4,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPSUXFMANKASGMO-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.02
Rot. Bonds3

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

5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid (PubChem CID 102893095) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid
PubChem CID102893095
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C2NCC3CCCC32)cc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-9-5-6-11(7-13(9)16(20)21)18-15(19)14-12-4-2-3-10(12)8-17-14/h5-7,10,12,14,17H,2-4,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPSUXFMANKASGMO-UHFFFAOYSA-N
XLogP2.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(4-methoxy-3-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892744
N-(4-carbamoyl-3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891367
N-(3-fluoro-4-hydroxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893200
N-(3-chloro-4-hydroxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 107680055
N-[4-(dimethylamino)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890746
N-(3-chloro-4-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890479
N-(3-bromo-4-methoxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893248
N-(3-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890291
N-(1H-indol-5-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892360
N-(3-methylsulfanylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890122
N-(2,6-dimethylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;hydrochloride
CID 174853204
methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate
CID 102892643

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid?
The IUPAC name of 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid (CID 102893095) is 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid?
The canonical SMILES for 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid is Cc1ccc(NC(=O)C2NCC3CCCC32)cc1C(=O)O.
What is the InChIKey of 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid?
The InChIKey is PSUXFMANKASGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-5-6-11(7-13(9)16(20)21)18-15(19)14-12-4-2-3-10(12)8-17-14/h5-7,10,12,14,17H,2-4,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid?
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 102893095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).