(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one

C21H24FNO4 — CID 51923923

IUPAC(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@H](C)Oc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C21H24FNO4/c1-14(27-16-8-6-15(22)7-9-16)21(24)23-12-4-5-19(23)18-11-10-17(25-2)13-20(18)26-3/h6-11,13-14,19H,4-5,12H2,1-3H3/t14-,19-/m0/s1
InChIKeyNLIJUNDASPGFHW-LIRRHRJNSA-N
MW373.42 g/mol
LogP3.97
Rot. Bonds6

About (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one

(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one (PubChem CID 51923923) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
PubChem CID51923923
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@H](C)Oc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C21H24FNO4/c1-14(27-16-8-6-15(22)7-9-16)21(24)23-12-4-5-19(23)18-11-10-17(25-2)13-20(18)26-3/h6-11,13-14,19H,4-5,12H2,1-3H3/t14-,19-/m0/s1
InChIKeyNLIJUNDASPGFHW-LIRRHRJNSA-N
XLogP3.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 51213170
2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 55832597
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120984568
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42936291
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 92596316
N-(3,5-difluoro-4-methoxyphenyl)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 60543433
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46510365

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one (CID 51923923) is (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one is COc1ccc([C@@H]2CCCN2C(=O)[C@H](C)Oc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one?
The InChIKey is NLIJUNDASPGFHW-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-14(27-16-8-6-15(22)7-9-16)21(24)23-12-4-5-19(23)18-11-10-17(25-2)13-20(18)26-3/h6-11,13-14,19H,4-5,12H2,1-3H3/t14-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one?
(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one has a molecular weight of 373.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one is sourced from PubChem (CID 51923923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).