6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid

C15H25N3O4 — CID 90753745

IUPAC6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESCCC(NC)C(=O)NC1CCCC2CCC(C(=O)O)N2C1=O
InChIInChI=1S/C15H25N3O4/c1-3-10(16-2)13(19)17-11-6-4-5-9-7-8-12(15(21)22)18(9)14(11)20/h9-12,16H,3-8H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyFAGNKYKGPLMAJM-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.10
Rot. Bonds5

About 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid

6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (PubChem CID 90753745) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
PubChem CID90753745
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESCCC(NC)C(=O)NC1CCCC2CCC(C(=O)O)N2C1=O
InChIInChI=1S/C15H25N3O4/c1-3-10(16-2)13(19)17-11-6-4-5-9-7-8-12(15(21)22)18(9)14(11)20/h9-12,16H,3-8H2,1-2H3,(H,17,19)(H,21,22)
InChIKeyFAGNKYKGPLMAJM-UHFFFAOYSA-N
XLogP0.10
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The IUPAC name of 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (CID 90753745) is 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The canonical SMILES for 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is CCC(NC)C(=O)NC1CCCC2CCC(C(=O)O)N2C1=O.
What is the InChIKey of 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The InChIKey is FAGNKYKGPLMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-3-10(16-2)13(19)17-11-6-4-5-9-7-8-12(15(21)22)18(9)14(11)20/h9-12,16H,3-8H2,1-2H3,(H,17,19)(H,21,22).
What are the key properties of 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 90753745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).