trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C16H21NO4 — CID 764296

IUPACtrans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2ccccc2O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)17-11-6-4-5-7-12(11)18/h4-7,10,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t10-,16+/m0/s1
InChIKeyUAGPWYKSZXTIMQ-MGPLVRAMSA-N
MW291.35 g/mol
LogP2.86
Rot. Bonds3

About trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 764296) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID764296
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametrans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2ccccc2O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)17-11-6-4-5-7-12(11)18/h4-7,10,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t10-,16+/m0/s1
InChIKeyUAGPWYKSZXTIMQ-MGPLVRAMSA-N
XLogP2.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
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
3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 17129632
2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 5287145
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
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
3-[(3-chlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 15468644
trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 40621241
3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 17129627
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 764296) is trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2ccccc2O)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is UAGPWYKSZXTIMQ-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)17-11-6-4-5-7-12(11)18/h4-7,10,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t10-,16+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 764296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).