tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride

C10H20ClN3O2 — CID 22617732

IUPACtert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN=C(N)CC1.Cl
InChIInChI=1S/C10H19N3O2.ClH/c1-10(2,3)15-9(14)13-6-4-8(11)12-5-7-13;/h4-7H2,1-3H3,(H2,11,12);1H
InChIKeyGAQYQOSEOVVFMT-UHFFFAOYSA-N
MW249.74 g/mol
LogP1.41
Rot. Bonds

About tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride

tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride (PubChem CID 22617732) has the molecular formula C10H20ClN3O2 and a molecular weight of 249.74 g/mol. Its IUPAC name is tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride
PubChem CID22617732
Molecular FormulaC10H20ClN3O2
Molecular Weight249.74 g/mol
Exact Mass249.12
IUPAC Nametert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN=C(N)CC1.Cl
InChIInChI=1S/C10H19N3O2.ClH/c1-10(2,3)15-9(14)13-6-4-8(11)12-5-7-13;/h4-7H2,1-3H3,(H2,11,12);1H
InChIKeyGAQYQOSEOVVFMT-UHFFFAOYSA-N
XLogP1.41
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride (CID 22617732) is tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCN=C(N)CC1.Cl.
What is the InChIKey of tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride?
The InChIKey is GAQYQOSEOVVFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2.ClH/c1-10(2,3)15-9(14)13-6-4-8(11)12-5-7-13;/h4-7H2,1-3H3,(H2,11,12);1H.
What are the key properties of tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride?
tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride has a molecular weight of 249.74 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate;hydrochloride is sourced from PubChem (CID 22617732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).