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

C11H21N3O2 — CID 67761414

IUPACtert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
SMILESCC1CCN=C(N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O2/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)
InChIKeyHWBNMBYIPZQYMA-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.37
Rot. Bonds

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

tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate (PubChem CID 67761414) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
PubChem CID67761414
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nametert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
SMILESCC1CCN=C(N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O2/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)
InChIKeyHWBNMBYIPZQYMA-UHFFFAOYSA-N
XLogP1.37
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.37
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?
The IUPAC name of tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate (CID 67761414) is tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate is CC1CCN=C(N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
The InChIKey is HWBNMBYIPZQYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/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).
What are the key properties of tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 1.37, 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 is sourced from PubChem (CID 67761414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).