trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H15Cl2NO3 — CID 763889

IUPACtrans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyAVQRPYDXZAOFPB-NXEZZACHSA-N
MW316.18 g/mol
LogP3.82
Rot. Bonds3

About trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 763889) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID763889
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Nametrans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyAVQRPYDXZAOFPB-NXEZZACHSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976930
trans-(1R,2R)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976936
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093284
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
2-[(4-chloro-3-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402776
cis-(1S,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496
trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 6545205
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
2-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975390
2-N-cyclopentyl-1-N-(3,4-dichlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109132157

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 763889) is trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is AVQRPYDXZAOFPB-NXEZZACHSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 316.18 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 763889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).