1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one

C20H26N2O3 — CID 129393336

IUPAC1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCCn2cccc2)c(OC)c1
InChIInChI=1S/C20H26N2O3/c1-24-16-9-10-17(19(15-16)25-2)18-7-5-14-22(18)20(23)8-6-13-21-11-3-4-12-21/h3-4,9-12,15,18H,5-8,13-14H2,1-2H3/t18-/m0/s1
InChIKeyAEOSGELDNFLPSO-SFHVURJKSA-N
MW342.44 g/mol
LogP3.65
Rot. Bonds7

About 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one

1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one (PubChem CID 129393336) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
PubChem CID129393336
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCCn2cccc2)c(OC)c1
InChIInChI=1S/C20H26N2O3/c1-24-16-9-10-17(19(15-16)25-2)18-7-5-14-22(18)20(23)8-6-13-21-11-3-4-12-21/h3-4,9-12,15,18H,5-8,13-14H2,1-2H3/t18-/m0/s1
InChIKeyAEOSGELDNFLPSO-SFHVURJKSA-N
XLogP3.65
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 125434345
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-indol-1-ylpropan-1-one
CID 42920231
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 128962778
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
2-(4-aminophenyl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119693376
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 55565941

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one?
The IUPAC name of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one (CID 129393336) is 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one is COc1ccc([C@@H]2CCCN2C(=O)CCCn2cccc2)c(OC)c1.
What is the InChIKey of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one?
The InChIKey is AEOSGELDNFLPSO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-24-16-9-10-17(19(15-16)25-2)18-7-5-14-22(18)20(23)8-6-13-21-11-3-4-12-21/h3-4,9-12,15,18H,5-8,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one?
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one has a molecular weight of 342.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 129393336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).