2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide

C15H19ClN4O3 — CID 27518345

IUPAC2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
SMILESO=C(CN1CCN2CCC[C@@H]2C1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H19ClN4O3/c16-13-4-3-11(20(22)23)8-14(13)17-15(21)10-18-6-7-19-5-1-2-12(19)9-18/h3-4,8,12H,1-2,5-7,9-10H2,(H,17,21)/t12-/m1/s1
InChIKeyHRIZPXKGDJRAJT-GFCCVEGCSA-N
MW338.80 g/mol
LogP1.97
Rot. Bonds4

About 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide

2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 27518345) has the molecular formula C15H19ClN4O3 and a molecular weight of 338.80 g/mol. Its IUPAC name is 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
PubChem CID27518345
Molecular FormulaC15H19ClN4O3
Molecular Weight338.80 g/mol
Exact Mass338.11
IUPAC Name2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
SMILESO=C(CN1CCN2CCC[C@@H]2C1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H19ClN4O3/c16-13-4-3-11(20(22)23)8-14(13)17-15(21)10-18-6-7-19-5-1-2-12(19)9-18/h3-4,8,12H,1-2,5-7,9-10H2,(H,17,21)/t12-/m1/s1
InChIKeyHRIZPXKGDJRAJT-GFCCVEGCSA-N
XLogP1.97
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 124719658
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 17276248
2-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 124743554
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-amino-4-chlorophenyl)acetamide
CID 79928265
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 11940822
5-[[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]acetyl]amino]-2-chlorobenzoic acid
CID 124758917
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(2-fluorophenyl)acetamide
CID 22194026
N-(2-chloro-5-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60648529
N-(2-chloro-5-nitrophenyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43926130
2-(3-aminopiperidin-1-yl)-N-(2,5-dichlorophenyl)acetamide
CID 61298143

Frequently Asked Questions

What is the IUPAC name of 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide (CID 27518345) is 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide is O=C(CN1CCN2CCC[C@@H]2C1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide?
The InChIKey is HRIZPXKGDJRAJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19ClN4O3/c16-13-4-3-11(20(22)23)8-14(13)17-15(21)10-18-6-7-19-5-1-2-12(19)9-18/h3-4,8,12H,1-2,5-7,9-10H2,(H,17,21)/t12-/m1/s1.
What are the key properties of 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide?
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 338.80 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 27518345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).