trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate

C14H15INO3- — CID 7312282

IUPACtrans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C14H16INO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)/p-1/t11-,12-/m1/s1
InChIKeyYNZREWFCOGDFND-VXGBXAGGSA-M
MW372.18 g/mol
LogP1.79
Rot. Bonds3

About trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7312282) has the molecular formula C14H15INO3- and a molecular weight of 372.18 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID7312282
Molecular FormulaC14H15INO3-
Molecular Weight372.18 g/mol
Exact Mass372.01
IUPAC Nametrans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C14H16INO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)/p-1/t11-,12-/m1/s1
InChIKeyYNZREWFCOGDFND-VXGBXAGGSA-M
XLogP1.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7494747
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
trans-(1S,2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6958871
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180
cis-(1R,2S)-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6978147
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
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 trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate (CID 7312282) is trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate is O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(I)cc1.
What is the InChIKey of trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is YNZREWFCOGDFND-VXGBXAGGSA-M. The full InChI is InChI=1S/C14H16INO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)/p-1/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 372.18 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7312282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).