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

C10H19N3O2 — CID 22617733

IUPACtert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(N)CC1
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-8(11)12-5-7-13/h4-7H2,1-3H3,(H2,11,12)
InChIKeyQRDAUFCKARVOQT-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.98
Rot. Bonds

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

tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate (PubChem CID 22617733) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate
PubChem CID22617733
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nametert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN=C(N)CC1
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-8(11)12-5-7-13/h4-7H2,1-3H3,(H2,11,12)
InChIKeyQRDAUFCKARVOQT-UHFFFAOYSA-N
XLogP0.98
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.98
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?
The IUPAC name of tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate (CID 22617733) is tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCN=C(N)CC1.
What is the InChIKey of tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate?
The InChIKey is QRDAUFCKARVOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-8(11)12-5-7-13/h4-7H2,1-3H3,(H2,11,12).
What are the key properties of tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate?
tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.98, 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 is sourced from PubChem (CID 22617733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).