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

C11H22ClN3O2 — CID 67761757

IUPACtert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
SMILESCC1CCN=C(N)CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C11H21N3O2.ClH/c1-8-5-6-13-9(12)7-14(8)10(15)16-11(2,3)4;/h8H,5-7H2,1-4H3,(H2,12,13);1H
InChIKeyVDDXZJQNYANOJJ-UHFFFAOYSA-N
MW263.77 g/mol
LogP1.79
Rot. Bonds

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

tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride (PubChem CID 67761757) has the molecular formula C11H22ClN3O2 and a molecular weight of 263.77 g/mol. Its IUPAC name is tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
PubChem CID67761757
Molecular FormulaC11H22ClN3O2
Molecular Weight263.77 g/mol
Exact Mass263.14
IUPAC Nametert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
SMILESCC1CCN=C(N)CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C11H21N3O2.ClH/c1-8-5-6-13-9(12)7-14(8)10(15)16-11(2,3)4;/h8H,5-7H2,1-4H3,(H2,12,13);1H
InChIKeyVDDXZJQNYANOJJ-UHFFFAOYSA-N
XLogP1.79
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride (CID 67761757) is tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride is CC1CCN=C(N)CN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride?
The InChIKey is VDDXZJQNYANOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2.ClH/c1-8-5-6-13-9(12)7-14(8)10(15)16-11(2,3)4;/h8H,5-7H2,1-4H3,(H2,12,13);1H.
What are the key properties of tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride?
tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride has a molecular weight of 263.77 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67761757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).