4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid

C9H13N3O4 — CID 59105040

IUPAC4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid
SMILESNC1CNC(=O)C2(C(=O)O)CCCN2C1=O
InChIInChI=1S/C9H13N3O4/c10-5-4-11-7(14)9(8(15)16)2-1-3-12(9)6(5)13/h5H,1-4,10H2,(H,11,14)(H,15,16)
InChIKeyPQVNHNKXPQVIGR-UHFFFAOYSA-N
MW227.22 g/mol
LogP-2.11
Rot. Bonds1

About 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid

4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid (PubChem CID 59105040) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid.

Molecular Properties

Compound Name4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid
PubChem CID59105040
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid
SMILESNC1CNC(=O)C2(C(=O)O)CCCN2C1=O
InChIInChI=1S/C9H13N3O4/c10-5-4-11-7(14)9(8(15)16)2-1-3-12(9)6(5)13/h5H,1-4,10H2,(H,11,14)(H,15,16)
InChIKeyPQVNHNKXPQVIGR-UHFFFAOYSA-N
XLogP-2.11
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6S,8aR)-6-amino-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylic acid
CID 45089457
(8aS)-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 162816568
(8S)-8-amino-6-azaspiro[3.4]octan-5-one
CID 91933788
(4S,5R)-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylic acid
CID 141350023
2-[(6S)-6-amino-2,2-dimethyl-7-oxoazepan-1-yl]acetic acid
CID 70124149
1-(5-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopentane-1-carboxylic acid
CID 166288104
(3R)-8a-hydroxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 56953620
3-amino-2-oxopiperidine-1-carboxylic acid
CID 123779118
5-acetyl-2,5-diazaspiro[3.4]octan-3-one
CID 45273976
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748
2-ethyl-1-(5-oxopyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83191714
2-methyl-1-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 82235080

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid?
The IUPAC name of 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid (CID 59105040) is 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid.
What is the SMILES notation for 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid?
The canonical SMILES for 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid is NC1CNC(=O)C2(C(=O)O)CCCN2C1=O.
What is the InChIKey of 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid?
The InChIKey is PQVNHNKXPQVIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c10-5-4-11-7(14)9(8(15)16)2-1-3-12(9)6(5)13/h5H,1-4,10H2,(H,11,14)(H,15,16).
What are the key properties of 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid?
4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of -2.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,5-dioxo-2,3,4,7,8,9-hexahydropyrrolo[1,2-a][1,4]diazepine-9a-carboxylic acid is sourced from PubChem (CID 59105040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).