(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

C11H18N2O3 — CID 58632036

IUPAC(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESN[C@H]1CCCC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C11H18N2O3/c12-8-4-2-1-3-7-5-6-9(11(15)16)13(7)10(8)14/h7-9H,1-6,12H2,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyHYYXSNWEJQRPTM-CIUDSAMLSA-N
MW226.28 g/mol
LogP0.33
Rot. Bonds1

About (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 58632036) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID58632036
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESN[C@H]1CCCC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C11H18N2O3/c12-8-4-2-1-3-7-5-6-9(11(15)16)13(7)10(8)14/h7-9H,1-6,12H2,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyHYYXSNWEJQRPTM-CIUDSAMLSA-N
XLogP0.33
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The IUPAC name of (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 58632036) is (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The canonical SMILES for (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is HYYXSNWEJQRPTM-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H18N2O3/c12-8-4-2-1-3-7-5-6-9(11(15)16)13(7)10(8)14/h7-9H,1-6,12H2,(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is sourced from PubChem (CID 58632036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).