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

C15H17FNO3- — CID 7472991

IUPACtrans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cc(F)ccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C15H18FNO3/c1-9-8-10(16)6-7-13(9)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-/m1/s1
InChIKeyOCBMLGRTGAUXCZ-VXGBXAGGSA-M
MW278.30 g/mol
LogP1.63
Rot. Bonds3

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

trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7472991) has the molecular formula C15H17FNO3- and a molecular weight of 278.30 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID7472991
Molecular FormulaC15H17FNO3-
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nametrans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCc1cc(F)ccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C15H18FNO3/c1-9-8-10(16)6-7-13(9)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-/m1/s1
InChIKeyOCBMLGRTGAUXCZ-VXGBXAGGSA-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

2-amino-N-(4-fluoro-2-methylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119679603
N-(4-fluoro-2-methylphenyl)cyclobutanecarboxamide
CID 17069288
trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6978659
trans-(1S,2S)-2-[(3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6592948
trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6951012
N-(4-fluoro-2-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79383629
N-(5-fluoro-2-methylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013638
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
(1S)-N-(4-fluoro-2-methylphenyl)cyclohex-3-ene-1-carboxamide
CID 8865468
trans-(1S,2S)-2-[(2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6940396
2-[(4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816695
(1S,5R)-N-(4-fluoro-2-methylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 8863813

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate (CID 7472991) is trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate is Cc1cc(F)ccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is OCBMLGRTGAUXCZ-VXGBXAGGSA-M. The full InChI is InChI=1S/C15H18FNO3/c1-9-8-10(16)6-7-13(9)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-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[(4-fluoro-2-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-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7472991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).