trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate

C16H20NO3- — CID 6951012

IUPACtrans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C
InChIInChI=1S/C16H21NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h5-6,9,12-13H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeyVSKSTBXHQWXIBI-STQMWFEESA-M
MW274.34 g/mol
LogP1.80
Rot. Bonds3

About trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6951012) has the molecular formula C16H20NO3- and a molecular weight of 274.34 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID6951012
Molecular FormulaC16H20NO3-
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Nametrans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C
InChIInChI=1S/C16H21NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h5-6,9,12-13H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeyVSKSTBXHQWXIBI-STQMWFEESA-M
XLogP1.80
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6R)-6-[(2,3-dimethylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7334021
cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920123
2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6940402
trans-(1R,2R)-2-[(2-bromophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7429966
trans-(1S,2S)-2-[(2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6940396
trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7472991
cis-(1R,2S)-2-[(2-carbamoylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920114
trans-(1R,2R)-2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6937463
N-(2,3-dimethylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382669
1-N-(2,3-dimethylphenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140804
1-N-cyclohexyl-4-N-(2,3-dimethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146152
cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 675791

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate (CID 6951012) is trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate is Cc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1C.
What is the InChIKey of trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is VSKSTBXHQWXIBI-STQMWFEESA-M. The full InChI is InChI=1S/C16H21NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h5-6,9,12-13H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6951012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).