sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate

C14H14Cl2NNaO3 — CID 56972207

IUPACsodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H15Cl2NO3.Na/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20;/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20);/q;+1/p-1/t11-,12+;/m0./s1
InChIKeyZFDOLOCYGVTGDQ-ZVWHLABXSA-M
MW338.17 g/mol
LogP-0.51
Rot. Bonds3

About sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate

sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 56972207) has the molecular formula C14H14Cl2NNaO3 and a molecular weight of 338.17 g/mol. Its IUPAC name is sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID56972207
Molecular FormulaC14H14Cl2NNaO3
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Namesodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H15Cl2NO3.Na/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20;/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20);/q;+1/p-1/t11-,12+;/m0./s1
InChIKeyZFDOLOCYGVTGDQ-ZVWHLABXSA-M
XLogP-0.51
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
2-[(3-chlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 4744720
2-[(3,5-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 75115965
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7405183
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
trans-(1S,2S)-2-[(3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6592948
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180
cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7494747
cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 42300958
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6926407
trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6978659

Frequently Asked Questions

What is the IUPAC name of sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate (CID 56972207) is sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate is O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is ZFDOLOCYGVTGDQ-ZVWHLABXSA-M. The full InChI is InChI=1S/C14H15Cl2NO3.Na/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20;/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20);/q;+1/p-1/t11-,12+;/m0./s1.
What are the key properties of sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate?
sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 338.17 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56972207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).