2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide

C16H20ClN3O2 — CID 129429874

IUPAC2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide
SMILESC[C@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN3O2/c1-11-9-19-7-3-6-14(19)10-20(11)16(22)15(21)18-13-5-2-4-12(17)8-13/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,18,21)/t11-,14+/m1/s1
InChIKeySEIRROIKJQDMQY-RISCZKNCSA-N
MW321.81 g/mol
LogP1.97
Rot. Bonds1

About 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide

2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide (PubChem CID 129429874) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide
PubChem CID129429874
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide
SMILESC[C@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN3O2/c1-11-9-19-7-3-6-14(19)10-20(11)16(22)15(21)18-13-5-2-4-12(17)8-13/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,18,21)/t11-,14+/m1/s1
InChIKeySEIRROIKJQDMQY-RISCZKNCSA-N
XLogP1.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108516493
N'-(3-chlorophenyl)-N-[(3R)-1-cyclopentylpyrrolidin-3-yl]oxamide
CID 95615028
2-(azepan-1-yl)-N-(3-chlorophenyl)-2-oxoacetamide
CID 47335488
N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide
CID 79937724
(3-bromophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 78960096
N-(3-chlorophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 110019344
(2-amino-3-chlorophenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 115540858
(2-chloro-5-hydroxyphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 106501985
(6-chloro-2-pyridinyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 78992303
(2-bromo-4-chlorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103765300
(2S)-1-acetyl-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 91903420
4-(azepan-1-yl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110667169

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide?
The IUPAC name of 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide (CID 129429874) is 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide?
The canonical SMILES for 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide is C[C@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide?
The InChIKey is SEIRROIKJQDMQY-RISCZKNCSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-11-9-19-7-3-6-14(19)10-20(11)16(22)15(21)18-13-5-2-4-12(17)8-13/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,18,21)/t11-,14+/m1/s1.
What are the key properties of 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide?
2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide has a molecular weight of 321.81 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide is sourced from PubChem (CID 129429874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).