tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate

C18H24ClNO4 — CID 166069954

IUPACtert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
SMILESCOC1CCCC(NC(=O)OC(C)(C)C)(c2ccccc2Cl)C1=O
InChIInChI=1S/C18H24ClNO4/c1-17(2,3)24-16(22)20-18(12-8-5-6-9-13(12)19)11-7-10-14(23-4)15(18)21/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,20,22)
InChIKeyGYDFBIZARYCWEP-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate

tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate (PubChem CID 166069954) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
PubChem CID166069954
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Nametert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
SMILESCOC1CCCC(NC(=O)OC(C)(C)C)(c2ccccc2Cl)C1=O
InChIInChI=1S/C18H24ClNO4/c1-17(2,3)24-16(22)20-18(12-8-5-6-9-13(12)19)11-7-10-14(23-4)15(18)21/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,20,22)
InChIKeyGYDFBIZARYCWEP-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
tert-butyl N-[(1R,4R)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 138976932
tert-butyl N-[(1R,4S)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 169028242
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate
CID 138977677
tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
CID 139573264
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573687
2-(2-chlorophenyl)-2-(dimethylamino)-6-methoxycyclohexan-1-one
CID 156846444
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573283
(2R)-2-(2-chlorophenyl)-6-methyl-2-(methylamino)cyclohexan-1-one
CID 176774253

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate (CID 166069954) is tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate is COC1CCCC(NC(=O)OC(C)(C)C)(c2ccccc2Cl)C1=O.
What is the InChIKey of tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate?
The InChIKey is GYDFBIZARYCWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-17(2,3)24-16(22)20-18(12-8-5-6-9-13(12)19)11-7-10-14(23-4)15(18)21/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate?
tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate has a molecular weight of 353.85 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate is sourced from PubChem (CID 166069954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).