trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate

C15H17FNO3- — CID 6978659

IUPACtrans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1F
InChIInChI=1S/C15H18FNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m0/s1
InChIKeyPZYKBQWTAOQDBN-RYUDHWBXSA-M
MW278.30 g/mol
LogP1.63
Rot. Bonds3

About trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6978659) has the molecular formula C15H17FNO3- and a molecular weight of 278.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID6978659
Molecular FormulaC15H17FNO3-
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nametrans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1F
InChIInChI=1S/C15H18FNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m0/s1
InChIKeyPZYKBQWTAOQDBN-RYUDHWBXSA-M
XLogP1.63
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[(3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6592948
trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7472991
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180
N-(3-fluoro-4-methylphenyl)oxane-2-carboxamide
CID 155941835
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
4-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782954
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6926407
2-[(3-chlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 4744720
cis-(1S,2R)-2-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11918369
cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7494747

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate (CID 6978659) is trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate is Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1F.
What is the InChIKey of trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is PZYKBQWTAOQDBN-RYUDHWBXSA-M. The full InChI is InChI=1S/C15H18FNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.63, 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-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6978659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).