(3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione

C12H20N2O2 — CID 139586736

IUPAC(3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m0/s1
InChIKeyNUAAKGTVBAGZNF-AEJSXWLSSA-N
MW224.30 g/mol
LogP0.91
Rot. Bonds2

About (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione

(3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 139586736) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
PubChem CID139586736
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m0/s1
InChIKeyNUAAKGTVBAGZNF-AEJSXWLSSA-N
XLogP0.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione (CID 139586736) is (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione is CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is NUAAKGTVBAGZNF-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m0/s1.
What are the key properties of (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione?
(3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 224.30 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 139586736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).