[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone

C16H21N3O4 — CID 124865190

IUPAC[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone
SMILESCC[C@@H]1CN2CCC[C@H]2CN1C(=O)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C16H21N3O4/c1-2-11-9-17-7-3-4-13(17)10-18(11)16(21)14-6-5-12(19(22)23)8-15(14)20/h5-6,8,11,13,20H,2-4,7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyXWYDDLVIRDDWFG-YPMHNXCESA-N
MW319.36 g/mol
LogP2.00
Rot. Bonds3

About [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone

[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone (PubChem CID 124865190) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone
PubChem CID124865190
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone
SMILESCC[C@@H]1CN2CCC[C@H]2CN1C(=O)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C16H21N3O4/c1-2-11-9-17-7-3-4-13(17)10-18(11)16(21)14-6-5-12(19(22)23)8-15(14)20/h5-6,8,11,13,20H,2-4,7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyXWYDDLVIRDDWFG-YPMHNXCESA-N
XLogP2.00
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.00
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'}

Analyze [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone
CID 86798356
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
(2-hydroxy-4-nitrophenyl)-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 99855955
(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 99790609
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133454478

Frequently Asked Questions

What is the IUPAC name of [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone?
The IUPAC name of [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone (CID 124865190) is [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone.
What is the SMILES notation for [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone?
The canonical SMILES for [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone is CC[C@@H]1CN2CCC[C@H]2CN1C(=O)c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone?
The InChIKey is XWYDDLVIRDDWFG-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-11-9-17-7-3-4-13(17)10-18(11)16(21)14-6-5-12(19(22)23)8-15(14)20/h5-6,8,11,13,20H,2-4,7,9-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone?
[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone has a molecular weight of 319.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-hydroxy-4-nitrophenyl)methanone is sourced from PubChem (CID 124865190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).