2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C13H17N3O4S — CID 103942091

IUPAC2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N2CCN3C(=O)CCC3C2)s1
InChIInChI=1S/C13H17N3O4S/c1-8(17)11-6-10(16(19)20)13(21-11)14-4-5-15-9(7-14)2-3-12(15)18/h6,8-9,17H,2-5,7H2,1H3/t8-,9?/m1/s1
InChIKeySEUALLHNNNHBJH-VEDVMXKPSA-N
MW311.36 g/mol
LogP1.52
Rot. Bonds3

About 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 103942091) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID103942091
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N2CCN3C(=O)CCC3C2)s1
InChIInChI=1S/C13H17N3O4S/c1-8(17)11-6-10(16(19)20)13(21-11)14-4-5-15-9(7-14)2-3-12(15)18/h6,8-9,17H,2-5,7H2,1H3/t8-,9?/m1/s1
InChIKeySEUALLHNNNHBJH-VEDVMXKPSA-N
XLogP1.52
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one with MolForge

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Related Compounds

2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
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1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
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1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
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(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
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(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941989
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941620
(1R)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941619
1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 103942091) is 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is C[C@@H](O)c1cc([N+](=O)[O-])c(N2CCN3C(=O)CCC3C2)s1.
What is the InChIKey of 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is SEUALLHNNNHBJH-VEDVMXKPSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(17)11-6-10(16(19)20)13(21-11)14-4-5-15-9(7-14)2-3-12(15)18/h6,8-9,17H,2-5,7H2,1H3/t8-,9?/m1/s1.
What are the key properties of 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 311.36 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 103942091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).