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

C13H21NO3 — CID 170036655

IUPAC(3S,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESCC[C@H]1CCCC(=O)N2[C@H](CC[C@H]2C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-2-9-4-3-5-12(15)14-10(8-9)6-7-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyXOBJSUPINAYCGR-AXFHLTTASA-N
MW239.31 g/mol
LogP2.03
Rot. Bonds2

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

(3S,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 170036655) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (3S,9S,10aR)-9-ethyl-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,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID170036655
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(3S,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESCC[C@H]1CCCC(=O)N2[C@H](CC[C@H]2C(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-2-9-4-3-5-12(15)14-10(8-9)6-7-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyXOBJSUPINAYCGR-AXFHLTTASA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,9S,10aR)-9-ethyl-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,9S,10aR)-9-ethyl-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,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 170036655) is (3S,9S,10aR)-9-ethyl-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,9S,10aR)-9-ethyl-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,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is CC[C@H]1CCCC(=O)N2[C@H](CC[C@H]2C(=O)O)C1.
What is the InChIKey of (3S,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is XOBJSUPINAYCGR-AXFHLTTASA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-9-4-3-5-12(15)14-10(8-9)6-7-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1.
What are the key properties of (3S,9S,10aR)-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(3S,9S,10aR)-9-ethyl-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 239.31 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10aR)-9-ethyl-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 170036655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).