tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate

C18H26ClNO2 — CID 70298157

IUPACtert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C18H26ClNO2/c1-17(2,3)22-16(21)20-13-18(10-5-4-6-11-18)14-8-7-9-15(19)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,20,21)
InChIKeyYYBNOSKRZOWANR-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate (PubChem CID 70298157) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
PubChem CID70298157
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C18H26ClNO2/c1-17(2,3)22-16(21)20-13-18(10-5-4-6-11-18)14-8-7-9-15(19)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,20,21)
InChIKeyYYBNOSKRZOWANR-UHFFFAOYSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate (CID 70298157) is tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCCCC1.
What is the InChIKey of tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The InChIKey is YYBNOSKRZOWANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-17(2,3)22-16(21)20-13-18(10-5-4-6-11-18)14-8-7-9-15(19)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate has a molecular weight of 323.86 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 70298157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).