tert-butyl N-(1H-azepin-3-yl)carbamate

C11H16N2O2 — CID 141121163

IUPACtert-butyl N-(1H-azepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1=CNC=CC=C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h4-8,12H,1-3H3,(H,13,14)
InChIKeyWWJNEVGYISZNQK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl N-(1H-azepin-3-yl)carbamate

tert-butyl N-(1H-azepin-3-yl)carbamate (PubChem CID 141121163) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl N-(1H-azepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-azepin-3-yl)carbamate
PubChem CID141121163
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nametert-butyl N-(1H-azepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1=CNC=CC=C1
InChIInChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h4-8,12H,1-3H3,(H,13,14)
InChIKeyWWJNEVGYISZNQK-UHFFFAOYSA-N
XLogP2.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-azepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1H-azepin-3-yl)carbamate (CID 141121163) is tert-butyl N-(1H-azepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1H-azepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1H-azepin-3-yl)carbamate is CC(C)(C)OC(=O)NC1=CNC=CC=C1.
What is the InChIKey of tert-butyl N-(1H-azepin-3-yl)carbamate?
The InChIKey is WWJNEVGYISZNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h4-8,12H,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(1H-azepin-3-yl)carbamate?
tert-butyl N-(1H-azepin-3-yl)carbamate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-azepin-3-yl)carbamate is sourced from PubChem (CID 141121163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).