(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone

C17H17N3O4 — CID 94616465

IUPAC(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@@H]2c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-24-16-8-7-12(11-15(16)20(22)23)17(21)19-10-4-6-14(19)13-5-2-3-9-18-13/h2-3,5,7-9,11,14H,4,6,10H2,1H3/t14-/m1/s1
InChIKeyGSPZNKKQMIKWHO-CQSZACIVSA-N
MW327.34 g/mol
LogP2.98
Rot. Bonds4

About (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone

(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone (PubChem CID 94616465) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
PubChem CID94616465
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@@H]2c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-24-16-8-7-12(11-15(16)20(22)23)17(21)19-10-4-6-14(19)13-5-2-3-9-18-13/h2-3,5,7-9,11,14H,4,6,10H2,1H3/t14-/m1/s1
InChIKeyGSPZNKKQMIKWHO-CQSZACIVSA-N
XLogP2.98
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
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

(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 46637064
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 25388757
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264640
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7353856
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112766762
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 94810217
(2-methyl-3H-benzimidazol-5-yl)-[(2S)-2-pyridin-2-ylpiperidin-1-yl]methanone
CID 95894350

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone (CID 94616465) is (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone is COc1ccc(C(=O)N2CCC[C@@H]2c2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is GSPZNKKQMIKWHO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-24-16-8-7-12(11-15(16)20(22)23)17(21)19-10-4-6-14(19)13-5-2-3-9-18-13/h2-3,5,7-9,11,14H,4,6,10H2,1H3/t14-/m1/s1.
What are the key properties of (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone?
(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 327.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 94616465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).