2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone

C18H18N2O4 — CID 41293733

IUPAC2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O4/c21-18(13-24-16-10-8-15(9-11-16)20(22)23)19-12-4-7-17(19)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
InChIKeyRNJYHSUYLMBSSU-KRWDZBQOSA-N
MW326.35 g/mol
LogP3.34
Rot. Bonds5

About 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone

2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone (PubChem CID 41293733) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
PubChem CID41293733
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O4/c21-18(13-24-16-10-8-15(9-11-16)20(22)23)19-12-4-7-17(19)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
InChIKeyRNJYHSUYLMBSSU-KRWDZBQOSA-N
XLogP3.34
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114872
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 112766807
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970
(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
CID 25493170
6-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24652382
2-(4-acetylphenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25490827
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264601
2-(2,4-dibromophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293959
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 42919758
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone (CID 41293733) is 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone is O=C(COc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is RNJYHSUYLMBSSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-18(13-24-16-10-8-15(9-11-16)20(22)23)19-12-4-7-17(19)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1.
What are the key properties of 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone?
2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 326.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 41293733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).