tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate

C16H20N2O2 — CID 46856381

IUPACtert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(C#N)cc2)CCC1
InChIInChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-16(9-4-10-16)13-7-5-12(11-17)6-8-13/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyMVZPOTHSWMRTJZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate

tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate (PubChem CID 46856381) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
PubChem CID46856381
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(C#N)cc2)CCC1
InChIInChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-16(9-4-10-16)13-7-5-12(11-17)6-8-13/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyMVZPOTHSWMRTJZ-UHFFFAOYSA-N
XLogP3.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate (CID 46856381) is tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(C#N)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate?
The InChIKey is MVZPOTHSWMRTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-16(9-4-10-16)13-7-5-12(11-17)6-8-13/h5-8H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate?
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate has a molecular weight of 272.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate is sourced from PubChem (CID 46856381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).