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

C17H21ClN2O4 — CID 7037597

IUPACtrans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)NNC(=O)c2ccccc2Cl)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C17H21ClN2O4/c1-16(2)11(8-9-17(16,3)15(23)24)14(22)20-19-13(21)10-6-4-5-7-12(10)18/h4-7,11H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11-,17+/m1/s1
InChIKeyYEASDIDAPOSPIL-DIFFPNOSSA-N
MW352.82 g/mol
LogP2.63
Rot. Bonds3

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

trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 7037597) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID7037597
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Nametrans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)NNC(=O)c2ccccc2Cl)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C17H21ClN2O4/c1-16(2)11(8-9-17(16,3)15(23)24)14(22)20-19-13(21)10-6-4-5-7-12(10)18/h4-7,11H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11-,17+/m1/s1
InChIKeyYEASDIDAPOSPIL-DIFFPNOSSA-N
XLogP2.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid
CID 30105563
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-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
3-[(3-chlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 15468644
trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 91901549
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051753
(1R,6R)-N'-(2-chlorobenzoyl)bicyclo[4.1.0]heptane-7-carbohydrazide
CID 795714
2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 5287145
(1S)-3-[(3-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19577220
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 22898775

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 7037597) is trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H](C(=O)NNC(=O)c2ccccc2Cl)CC[C@@]1(C)C(=O)O.
What is the InChIKey of trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is YEASDIDAPOSPIL-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-16(2)11(8-9-17(16,3)15(23)24)14(22)20-19-13(21)10-6-4-5-7-12(10)18/h4-7,11H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11-,17+/m1/s1.
What are the key properties of trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 352.82 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 7037597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).