(2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone

C18H19N3O4 — CID 40520630

IUPAC(2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(O[C@@H](C(=O)N2CCCC2)c2ccccc2)c([N+](=O)[O-])n1
InChIInChI=1S/C18H19N3O4/c1-13-9-10-15(17(19-13)21(23)24)25-16(14-7-3-2-4-8-14)18(22)20-11-5-6-12-20/h2-4,7-10,16H,5-6,11-12H2,1H3/t16-/m1/s1
InChIKeyGFJBMWKRIZBJJK-MRXNPFEDSA-N
MW341.37 g/mol
LogP3.04
Rot. Bonds5

About (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone

(2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 40520630) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID40520630
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(O[C@@H](C(=O)N2CCCC2)c2ccccc2)c([N+](=O)[O-])n1
InChIInChI=1S/C18H19N3O4/c1-13-9-10-15(17(19-13)21(23)24)25-16(14-7-3-2-4-8-14)18(22)20-11-5-6-12-20/h2-4,7-10,16H,5-6,11-12H2,1H3/t16-/m1/s1
InChIKeyGFJBMWKRIZBJJK-MRXNPFEDSA-N
XLogP3.04
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.04
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

(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone
CID 40657752
(2S)-2-(2-nitrophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7697246
(2S)-1-morpholin-4-yl-2-[(2-nitro-3-pyridinyl)oxy]-2-phenylethanone
CID 40657737
(2S)-2-naphthalen-1-yloxy-2-phenyl-1-piperidin-1-ylethanone
CID 7697331
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethoxy]benzamide
CID 8001851
(2R)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7700719
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
2-(4-methylsulfonylphenoxy)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 51210306
(2R)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7700726
(2S)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7700724
(2R)-2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-yl-2-phenylethanone
CID 8514682

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 40520630) is (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone is Cc1ccc(O[C@@H](C(=O)N2CCCC2)c2ccccc2)c([N+](=O)[O-])n1.
What is the InChIKey of (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GFJBMWKRIZBJJK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-13-9-10-15(17(19-13)21(23)24)25-16(14-7-3-2-4-8-14)18(22)20-11-5-6-12-20/h2-4,7-10,16H,5-6,11-12H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 341.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 40520630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).