[4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate

C18H24ClNO3 — CID 151770932

IUPAC[4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate
SMILESCC(C)(CCC1(c2cccc(Cl)c2)CCC(=O)CC1)OC(N)=O
InChIInChI=1S/C18H24ClNO3/c1-17(2,23-16(20)22)10-11-18(8-6-15(21)7-9-18)13-4-3-5-14(19)12-13/h3-5,12H,6-11H2,1-2H3,(H2,20,22)
InChIKeyRSOJOJNAGMCXBR-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.38
Rot. Bonds5

About [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate

[4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate (PubChem CID 151770932) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate
PubChem CID151770932
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name[4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate
SMILESCC(C)(CCC1(c2cccc(Cl)c2)CCC(=O)CC1)OC(N)=O
InChIInChI=1S/C18H24ClNO3/c1-17(2,23-16(20)22)10-11-18(8-6-15(21)7-9-18)13-4-3-5-14(19)12-13/h3-5,12H,6-11H2,1-2H3,(H2,20,22)
InChIKeyRSOJOJNAGMCXBR-UHFFFAOYSA-N
XLogP4.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate
CID 174600068
[4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate
CID 175262686
4-amino-4-(3-chlorophenyl)cyclohexan-1-one
CID 115034262
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
[2-(3-chlorophenyl)-1-methoxypropan-2-yl] carbamate
CID 175520847
(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 51088811
[1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate
CID 167229446
[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate
CID 87668985
3-(2-tert-butylsulfonylethyl)-3-(3-chlorophenyl)azetidine
CID 106735006
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]propanamide
CID 110441339
tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
CID 89367785

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate?
The IUPAC name of [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate (CID 151770932) is [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate?
The canonical SMILES for [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate is CC(C)(CCC1(c2cccc(Cl)c2)CCC(=O)CC1)OC(N)=O.
What is the InChIKey of [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate?
The InChIKey is RSOJOJNAGMCXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-17(2,23-16(20)22)10-11-18(8-6-15(21)7-9-18)13-4-3-5-14(19)12-13/h3-5,12H,6-11H2,1-2H3,(H2,20,22).
What are the key properties of [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate?
[4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate has a molecular weight of 337.85 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate is sourced from PubChem (CID 151770932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).