cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C16H20ClNO3 — CID 898467

IUPACcis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c17-12-5-3-4-11(10-12)8-9-18-15(19)13-6-1-2-7-14(13)16(20)21/h3-5,10,13-14H,1-2,6-9H2,(H,18,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyLYYAGVSPDZKKHJ-KGLIPLIRSA-N
MW309.79 g/mol
LogP2.89
Rot. Bonds5

About cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 898467) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID898467
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Namecis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C16H20ClNO3/c17-12-5-3-4-11(10-12)8-9-18-15(19)13-6-1-2-7-14(13)16(20)21/h3-5,10,13-14H,1-2,6-9H2,(H,18,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyLYYAGVSPDZKKHJ-KGLIPLIRSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
2-N-[2-(3-chlorophenyl)ethyl]-1-N-cycloheptylcyclopropane-1,2-dicarboxamide
CID 109139702
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
N-[2-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 55228820
(3S,4S)-N-[2-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 98538449
N-[2-(3-chlorophenyl)ethyl]piperidine-2-carboxamide
CID 61276083
N-[2-(3-chlorophenyl)ethyl]-N'-cyclopentyloxamide
CID 108984045
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
N-[2-(3-chlorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131872
2-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20990188

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 898467) is cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LYYAGVSPDZKKHJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-12-5-3-4-11(10-12)8-9-18-15(19)13-6-1-2-7-14(13)16(20)21/h3-5,10,13-14H,1-2,6-9H2,(H,18,19)(H,20,21)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 898467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).