tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate

C16H22ClNO2 — CID 91308995

IUPACtert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C16H22ClNO2/c1-15(2,3)20-14(19)18(4)16(10-5-11-16)12-6-8-13(17)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyQXKQHCVDIIXLBF-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate

tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate (PubChem CID 91308995) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate
PubChem CID91308995
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C16H22ClNO2/c1-15(2,3)20-14(19)18(4)16(10-5-11-16)12-6-8-13(17)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyQXKQHCVDIIXLBF-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate (CID 91308995) is tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate?
The InChIKey is QXKQHCVDIIXLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-15(2,3)20-14(19)18(4)16(10-5-11-16)12-6-8-13(17)9-7-12/h6-9H,5,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate?
tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate has a molecular weight of 295.81 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate is sourced from PubChem (CID 91308995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).