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

C18H19N3O4 — CID 99842636

IUPAC(3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2C[C@H](C)C[C@@H]2c2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-12-9-15(13-5-4-8-19-10-13)20(11-12)18(22)14-6-3-7-16(25-2)17(14)21(23)24/h3-8,10,12,15H,9,11H2,1-2H3/t12-,15-/m1/s1
InChIKeyTZBWFKUBNNCYFF-IUODEOHRSA-N
MW341.37 g/mol
LogP3.22
Rot. Bonds4

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

(3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone (PubChem CID 99842636) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone
PubChem CID99842636
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2C[C@H](C)C[C@@H]2c2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-12-9-15(13-5-4-8-19-10-13)20(11-12)18(22)14-6-3-7-16(25-2)17(14)21(23)24/h3-8,10,12,15H,9,11H2,1-2H3/t12-,15-/m1/s1
InChIKeyTZBWFKUBNNCYFF-IUODEOHRSA-N
XLogP3.22
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.22
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'}

Analyze (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]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

(3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 119035782
(2-cyclopropylfuran-3-yl)-[(2S,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 124874171
3-(2,4-dimethylphenoxy)-1-[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
CID 99783146
3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine
CID 129430032
(4-amino-2-methylpyrimidin-5-yl)-[2-(3-methoxyphenyl)-4-methylpyrrolidin-1-yl]methanone
CID 166210263
(2-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400522
2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol
CID 99842894
2-[ethyl-[3-[(4-methyl-2-pyridin-3-ylpyrrolidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025640
[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97145858
[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97145859
N-(4-hydroxy-1-phenylbutyl)-4-methyl-2-pyridin-3-ylpyrrolidine-1-carboxamide
CID 146081354
(3-fluoro-4-pyridinyl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129481464

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone (CID 99842636) is (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone is COc1cccc(C(=O)N2C[C@H](C)C[C@@H]2c2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is TZBWFKUBNNCYFF-IUODEOHRSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12-9-15(13-5-4-8-19-10-13)20(11-12)18(22)14-6-3-7-16(25-2)17(14)21(23)24/h3-8,10,12,15H,9,11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone?
(3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 341.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-nitrophenyl)-[(2R,4R)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 99842636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).