4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid

C17H21NO5 — CID 679658

IUPAC4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
SMILESCC1(C)[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H21NO5/c1-16(2)12(8-9-17(16,3)15(22)23)13(19)18-11-6-4-10(5-7-11)14(20)21/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t12-,17-/m1/s1
InChIKeyCJJSEBJKIPJYCU-SJKOYZFVSA-N
MW319.36 g/mol
LogP2.85
Rot. Bonds4

About 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid

4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid (PubChem CID 679658) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
PubChem CID679658
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
SMILESCC1(C)[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H21NO5/c1-16(2)12(8-9-17(16,3)15(22)23)13(19)18-11-6-4-10(5-7-11)14(20)21/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t12-,17-/m1/s1
InChIKeyCJJSEBJKIPJYCU-SJKOYZFVSA-N
XLogP2.85
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
CID 159924090
trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 774564
trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6941969
3-[(3-chlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 15468644
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 18552509
2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 983593
trans-(1S,3R)-3-[(4-bromophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7315021
cis-(1S,3S)-3-(hydrazinecarbonyl)-2,2,3-trimethyl-N-(4-methylphenyl)cyclopentane-1-carboxamide
CID 877611
cis-(1S,3S)-3-[(3,4-dichlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7446495

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid (CID 679658) is 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid is CC1(C)[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC[C@]1(C)C(=O)O.
What is the InChIKey of 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The InChIKey is CJJSEBJKIPJYCU-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H21NO5/c1-16(2)12(8-9-17(16,3)15(22)23)13(19)18-11-6-4-10(5-7-11)14(20)21/h4-7,12H,8-9H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t12-,17-/m1/s1.
What are the key properties of 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 679658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).