tert-butyl N-(2-oxoazepin-3-yl)carbamate

C11H14N2O3 — CID 21224786

IUPACtert-butyl N-(2-oxoazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccnc1=O
InChIInChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-8-6-4-5-7-12-9(8)14/h4-7H,1-3H3,(H,12,13,14,15)
InChIKeyZQAHRVKHGIUCLF-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.79
Rot. Bonds1

About tert-butyl N-(2-oxoazepin-3-yl)carbamate

tert-butyl N-(2-oxoazepin-3-yl)carbamate (PubChem CID 21224786) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is tert-butyl N-(2-oxoazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxoazepin-3-yl)carbamate
PubChem CID21224786
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nametert-butyl N-(2-oxoazepin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccnc1=O
InChIInChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-8-6-4-5-7-12-9(8)14/h4-7H,1-3H3,(H,12,13,14,15)
InChIKeyZQAHRVKHGIUCLF-UHFFFAOYSA-N
XLogP1.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[2-(1-methylimidazol-2-yl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxoazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-oxoazepin-3-yl)carbamate (CID 21224786) is tert-butyl N-(2-oxoazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-oxoazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-oxoazepin-3-yl)carbamate is CC(C)(C)OC(=O)Nc1ccccnc1=O.
What is the InChIKey of tert-butyl N-(2-oxoazepin-3-yl)carbamate?
The InChIKey is ZQAHRVKHGIUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-8-6-4-5-7-12-9(8)14/h4-7H,1-3H3,(H,12,13,14,15).
What are the key properties of tert-butyl N-(2-oxoazepin-3-yl)carbamate?
tert-butyl N-(2-oxoazepin-3-yl)carbamate has a molecular weight of 222.24 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxoazepin-3-yl)carbamate is sourced from PubChem (CID 21224786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).