tert-butyl N-(azepan-3-yl)-N-phenylcarbamate

C17H26N2O2 — CID 141141954

IUPACtert-butyl N-(azepan-3-yl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)C1CCCCNC1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19(14-9-5-4-6-10-14)15-11-7-8-12-18-13-15/h4-6,9-10,15,18H,7-8,11-13H2,1-3H3
InChIKeyCXIWYYUVCZUCCZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl N-(azepan-3-yl)-N-phenylcarbamate

tert-butyl N-(azepan-3-yl)-N-phenylcarbamate (PubChem CID 141141954) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl N-(azepan-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(azepan-3-yl)-N-phenylcarbamate
PubChem CID141141954
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl N-(azepan-3-yl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)C1CCCCNC1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19(14-9-5-4-6-10-14)15-11-7-8-12-18-13-15/h4-6,9-10,15,18H,7-8,11-13H2,1-3H3
InChIKeyCXIWYYUVCZUCCZ-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azepan-3-yl)-N-phenylcarbamate?
The IUPAC name of tert-butyl N-(azepan-3-yl)-N-phenylcarbamate (CID 141141954) is tert-butyl N-(azepan-3-yl)-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-(azepan-3-yl)-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-(azepan-3-yl)-N-phenylcarbamate is CC(C)(C)OC(=O)N(c1ccccc1)C1CCCCNC1.
What is the InChIKey of tert-butyl N-(azepan-3-yl)-N-phenylcarbamate?
The InChIKey is CXIWYYUVCZUCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19(14-9-5-4-6-10-14)15-11-7-8-12-18-13-15/h4-6,9-10,15,18H,7-8,11-13H2,1-3H3.
What are the key properties of tert-butyl N-(azepan-3-yl)-N-phenylcarbamate?
tert-butyl N-(azepan-3-yl)-N-phenylcarbamate has a molecular weight of 290.41 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(azepan-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 141141954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).