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

C16H20N2O3 — CID 115560837

IUPAC2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid
SMILESCN(C(=O)N1CC2CCCC2C1)c1ccccc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-17(14-8-3-2-7-13(14)15(19)20)16(21)18-9-11-5-4-6-12(11)10-18/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,19,20)
InChIKeyWUVYHHUICUAKEJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.67
Rot. Bonds2

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

2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid (PubChem CID 115560837) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid
PubChem CID115560837
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid
SMILESCN(C(=O)N1CC2CCCC2C1)c1ccccc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-17(14-8-3-2-7-13(14)15(19)20)16(21)18-9-11-5-4-6-12(11)10-18/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,19,20)
InChIKeyWUVYHHUICUAKEJ-UHFFFAOYSA-N
XLogP2.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-[(4,4-dimethylpiperidine-1-carbonyl)-methylamino]benzoic acid
CID 62932565
2-[methyl-(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 61186798
2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62968689
2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid
CID 61190596
2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64693902
2-[(2,4-dimethylpiperidine-1-carbonyl)-methylamino]benzoic acid
CID 62331277
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
CID 79157661
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid
CID 61198603
2-[methyl-(2-piperidin-4-ylsulfanylacetyl)amino]benzoic acid
CID 114627152
2-[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino]benzoic acid
CID 106258157

Frequently Asked Questions

What is the IUPAC name of 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid?
The IUPAC name of 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid (CID 115560837) is 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid is CN(C(=O)N1CC2CCCC2C1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid?
The InChIKey is WUVYHHUICUAKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17(14-8-3-2-7-13(14)15(19)20)16(21)18-9-11-5-4-6-12(11)10-18/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid?
2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid is sourced from PubChem (CID 115560837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).