1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone

C20H22N2O6 — CID 42026214

IUPAC1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H22N2O6/c1-26-14-9-10-15(19(12-14)27-2)16-7-5-11-21(16)20(23)13-28-18-8-4-3-6-17(18)22(24)25/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3/t16-/m0/s1
InChIKeyFJEPIQHNOZXNOP-INIZCTEOSA-N
MW386.40 g/mol
LogP3.35
Rot. Bonds7

About 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone

1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 42026214) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID42026214
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H22N2O6/c1-26-14-9-10-15(19(12-14)27-2)16-7-5-11-21(16)20(23)13-28-18-8-4-3-6-17(18)22(24)25/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3/t16-/m0/s1
InChIKeyFJEPIQHNOZXNOP-INIZCTEOSA-N
XLogP3.35
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
5-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methyl-1H-pyridin-4-one
CID 128963558
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 46637064
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 26818280
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone (CID 42026214) is 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone is COc1ccc([C@@H]2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is FJEPIQHNOZXNOP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-26-14-9-10-15(19(12-14)27-2)16-7-5-11-21(16)20(23)13-28-18-8-4-3-6-17(18)22(24)25/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 386.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 42026214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).