4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid

C13H19N3O4 — CID 76986512

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H19N3O4/c17-11(4-5-12(18)19)14-13(20)16-8-2-7-15-6-1-3-10(15)9-16/h4-5,10H,1-3,6-9H2,(H,18,19)(H,14,17,20)
InChIKeyOUOWZURSSVQQIF-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.03
Rot. Bonds2

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid (PubChem CID 76986512) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid
PubChem CID76986512
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H19N3O4/c17-11(4-5-12(18)19)14-13(20)16-8-2-7-15-6-1-3-10(15)9-16/h4-5,10H,1-3,6-9H2,(H,18,19)(H,14,17,20)
InChIKeyOUOWZURSSVQQIF-UHFFFAOYSA-N
XLogP0.03
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid 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

4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 76999792
4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid
CID 76936470
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)oxyacetic acid
CID 113498355
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)butanoic acid
CID 55165606
N-cyclohexyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 49289387
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid
CID 63154911
[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 80599587
(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid
CID 63155222
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992014
N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 116655848
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
CID 63150889

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid (CID 76986512) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid?
The InChIKey is OUOWZURSSVQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-11(4-5-12(18)19)14-13(20)16-8-2-7-15-6-1-3-10(15)9-16/h4-5,10H,1-3,6-9H2,(H,18,19)(H,14,17,20).
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76986512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).