(3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

C14H23N3O2 — CID 2029382

IUPAC(3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1N[C@@H]2CCCC[C@@H]2N[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C14H23N3O2/c18-13(17-7-3-4-8-17)9-12-14(19)16-11-6-2-1-5-10(11)15-12/h10-12,15H,1-9H2,(H,16,19)/t10-,11+,12-/m0/s1
InChIKeyTYZBYIXANNADPG-TUAOUCFPSA-N
MW265.36 g/mol
LogP0.40
Rot. Bonds2

About (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one

(3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (PubChem CID 2029382) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
PubChem CID2029382
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILESO=C1N[C@@H]2CCCC[C@@H]2N[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C14H23N3O2/c18-13(17-7-3-4-8-17)9-12-14(19)16-11-6-2-1-5-10(11)15-12/h10-12,15H,1-9H2,(H,16,19)/t10-,11+,12-/m0/s1
InChIKeyTYZBYIXANNADPG-TUAOUCFPSA-N
XLogP0.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The IUPAC name of (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one (CID 2029382) is (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one.
What is the SMILES notation for (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The canonical SMILES for (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is O=C1N[C@@H]2CCCC[C@@H]2N[C@H]1CC(=O)N1CCCC1.
What is the InChIKey of (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
The InChIKey is TYZBYIXANNADPG-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H23N3O2/c18-13(17-7-3-4-8-17)9-12-14(19)16-11-6-2-1-5-10(11)15-12/h10-12,15H,1-9H2,(H,16,19)/t10-,11+,12-/m0/s1.
What are the key properties of (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one?
(3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one has a molecular weight of 265.36 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 2029382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).