trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

C17H23NO3 — CID 721280

IUPACtrans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NCc2ccccc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H23NO3/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,19)(H,20,21)/t13-,17+/m0/s1
InChIKeyJLAQFPUXVWQINN-SUMWQHHRSA-N
MW289.37 g/mol
LogP2.83
Rot. Bonds4

About trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 721280) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID721280
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Nametrans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)NCc2ccccc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H23NO3/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,19)(H,20,21)/t13-,17+/m0/s1
InChIKeyJLAQFPUXVWQINN-SUMWQHHRSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic 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

trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 91901549
2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 18552509
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051753
trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 7037597
trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 40600346
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
(1S)-3-[(3-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19577220
(1R)-N-benzyl-2,2-diphenylcyclopropane-1-carboxamide
CID 1247410
3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3114926
trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59079988

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 721280) is trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@H](C(=O)NCc2ccccc2)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is JLAQFPUXVWQINN-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23NO3/c1-16(2)13(9-10-17(16,3)15(20)21)14(19)18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,19)(H,20,21)/t13-,17+/m0/s1.
What are the key properties of trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 721280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).