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

C14H15BrNO3- — CID 7429966

IUPACtrans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/p-1/t9-,10-/m1/s1
InChIKeyVXHQRVPUDRVFID-NXEZZACHSA-M
MW325.18 g/mol
LogP1.94
Rot. Bonds3

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

trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7429966) has the molecular formula C14H15BrNO3- and a molecular weight of 325.18 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID7429966
Molecular FormulaC14H15BrNO3-
Molecular Weight325.18 g/mol
Exact Mass324.02
IUPAC Nametrans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/p-1/t9-,10-/m1/s1
InChIKeyVXHQRVPUDRVFID-NXEZZACHSA-M
XLogP1.94
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6940402
trans-(1R,2R)-2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6937463
cis-(1R,2S)-2-[(2-carbamoylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920114
N-(2-bromophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 47244785
N-(2-bromophenyl)cyclopentanecarboxamide
CID 1228174
trans-(1S,2S)-2-[(2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6940396
1-N-(2-bromophenyl)-2-N-cyclopentylcyclopropane-1,2-dicarboxamide
CID 109132141
trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6951012
N-(2-bromophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79260937
2-amino-N-(3-bromo-2-hydroxyphenyl)cycloheptane-1-carboxamide
CID 81496913
(1R,2R,4R)-N-(2-bromophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6952490
N-(2-bromophenyl)oxane-2-carboxamide
CID 62214619

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate (CID 7429966) is trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate is O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1Br.
What is the InChIKey of trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is VXHQRVPUDRVFID-NXEZZACHSA-M. The full InChI is InChI=1S/C14H16BrNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/p-1/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 325.18 g/mol, XLogP of 1.94, 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-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7429966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).