ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C20H21F2NO3 — CID 10713605

IUPACethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(F)c(F)c2)CN[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H21F2NO3/c1-3-26-20(24)18-15(13-6-9-16(21)17(22)10-13)11-23-19(18)12-4-7-14(25-2)8-5-12/h4-10,15,18-19,23H,3,11H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyWKSIXVQZZXAZBX-MNEFBYGVSA-N
MW361.39 g/mol
LogP3.58
Rot. Bonds5

About ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 10713605) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID10713605
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(F)c(F)c2)CN[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H21F2NO3/c1-3-26-20(24)18-15(13-6-9-16(21)17(22)10-13)11-23-19(18)12-4-7-14(25-2)8-5-12/h4-10,15,18-19,23H,3,11H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyWKSIXVQZZXAZBX-MNEFBYGVSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142121307
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl (4R,5S)-4-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 11230866
ethyl (3S,4S)-4-(4-methoxyphenyl)piperidine-3-carboxylate
CID 118700652
4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 18417452
ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate
CID 59431181
4-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 19688479
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 10713605) is ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(F)c(F)c2)CN[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is WKSIXVQZZXAZBX-MNEFBYGVSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-3-26-20(24)18-15(13-6-9-16(21)17(22)10-13)11-23-19(18)12-4-7-14(25-2)8-5-12/h4-10,15,18-19,23H,3,11H2,1-2H3/t15-,18+,19+/m1/s1.
What are the key properties of ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 10713605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).