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

C12H18N2O5 — CID 58565970

IUPAC(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESCOC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C12H18N2O5/c1-19-12(18)13-8-4-2-3-7-5-6-9(11(16)17)14(7)10(8)15/h7-9H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8-,9-/m0/s1
InChIKeyXEORJLYCUGYSBD-CIUDSAMLSA-N
MW270.28 g/mol
LogP0.34
Rot. Bonds2

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

(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (PubChem CID 58565970) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
PubChem CID58565970
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESCOC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C12H18N2O5/c1-19-12(18)13-8-4-2-3-7-5-6-9(11(16)17)14(7)10(8)15/h7-9H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8-,9-/m0/s1
InChIKeyXEORJLYCUGYSBD-CIUDSAMLSA-N
XLogP0.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S,9aS)-6-(methoxycarbonylamino)-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 (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The IUPAC name of (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (CID 58565970) is (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The canonical SMILES for (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is COC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The InChIKey is XEORJLYCUGYSBD-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-19-12(18)13-8-4-2-3-7-5-6-9(11(16)17)14(7)10(8)15/h7-9H,2-6H2,1H3,(H,13,18)(H,16,17)/t7-,8-,9-/m0/s1.
What are the key properties of (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
(3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9aS)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 58565970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).