tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate

C11H21N3O2 — CID 67762253

IUPACtert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCN=C1N
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-8-6-4-5-7-13-9(8)12/h8H,4-7H2,1-3H3,(H2,12,13)(H,14,15)
InChIKeyTVCNMLHWYMFYIS-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.42
Rot. Bonds1

About tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate

tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate (PubChem CID 67762253) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate
PubChem CID67762253
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nametert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCN=C1N
InChIInChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-8-6-4-5-7-13-9(8)12/h8H,4-7H2,1-3H3,(H2,12,13)(H,14,15)
InChIKeyTVCNMLHWYMFYIS-UHFFFAOYSA-N
XLogP1.42
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate?
The IUPAC name of tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate (CID 67762253) is tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate is CC(C)(C)OC(=O)NC1CCCCN=C1N.
What is the InChIKey of tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate?
The InChIKey is TVCNMLHWYMFYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,3)16-10(15)14-8-6-4-5-7-13-9(8)12/h8H,4-7H2,1-3H3,(H2,12,13)(H,14,15).
What are the key properties of tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate?
tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate has a molecular weight of 227.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-amino-3,4,5,6-tetrahydro-2H-azepin-6-yl)carbamate is sourced from PubChem (CID 67762253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).