tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

C14H25N3O3 — CID 11543750

IUPACtert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN2CCC[C@H](N)C(=O)N12
InChIInChI=1S/C14H25N3O3/c1-14(2,3)20-13(19)11-7-5-9-16-8-4-6-10(15)12(18)17(11)16/h10-11H,4-9,15H2,1-3H3/t10-,11-/m0/s1
InChIKeyVEHCGRZUQHIHEU-QWRGUYRKSA-N
MW283.37 g/mol
LogP0.66
Rot. Bonds1

About tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 11543750) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
PubChem CID11543750
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nametert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN2CCC[C@H](N)C(=O)N12
InChIInChI=1S/C14H25N3O3/c1-14(2,3)20-13(19)11-7-5-9-16-8-4-6-10(15)12(18)17(11)16/h10-11H,4-9,15H2,1-3H3/t10-,11-/m0/s1
InChIKeyVEHCGRZUQHIHEU-QWRGUYRKSA-N
XLogP0.66
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl (2S)-1-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 107358215
[(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate
CID 70536871
tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
CID 115537275
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 14300224
tert-butyl (2R)-1-(2-oxooxolan-3-yl)pyrrolidine-2-carboxylate
CID 115537683
tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate
CID 14300229
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
tert-butyl (2R)-1-propan-2-ylpyrrolidine-2-carboxylate
CID 115320230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?
The IUPAC name of tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (CID 11543750) is tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?
The canonical SMILES for tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN2CCC[C@H](N)C(=O)N12.
What is the InChIKey of tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?
The InChIKey is VEHCGRZUQHIHEU-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-14(2,3)20-13(19)11-7-5-9-16-8-4-6-10(15)12(18)17(11)16/h10-11H,4-9,15H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?
tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 11543750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).