tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate

C18H21FN2O4 — CID 139573283

IUPACtert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(C#N)cc2F)CCCC(O)C1=O
InChIInChI=1S/C18H21FN2O4/c1-17(2,3)25-16(24)21-18(8-4-5-14(22)15(18)23)12-7-6-11(10-20)9-13(12)19/h6-7,9,14,22H,4-5,8H2,1-3H3,(H,21,24)
InChIKeyLOZMSLQYNSWWFK-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate

tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate (PubChem CID 139573283) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
PubChem CID139573283
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Nametert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(C#N)cc2F)CCCC(O)C1=O
InChIInChI=1S/C18H21FN2O4/c1-17(2,3)25-16(24)21-18(8-4-5-14(22)15(18)23)12-7-6-11(10-20)9-13(12)19/h6-7,9,14,22H,4-5,8H2,1-3H3,(H,21,24)
InChIKeyLOZMSLQYNSWWFK-UHFFFAOYSA-N
XLogP2.53
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573687
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
CID 169100257
tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
CID 171840016
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-(6-cyano-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130119912
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 90351164
tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate
CID 175815708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate (CID 139573283) is tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(C#N)cc2F)CCCC(O)C1=O.
What is the InChIKey of tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate?
The InChIKey is LOZMSLQYNSWWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-17(2,3)25-16(24)21-18(8-4-5-14(22)15(18)23)12-7-6-11(10-20)9-13(12)19/h6-7,9,14,22H,4-5,8H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate?
tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate has a molecular weight of 348.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate is sourced from PubChem (CID 139573283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).