methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate

C19H18ClF2NO3 — CID 164674524

IUPACmethyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(Cl)cc2)C1(F)F
InChIInChI=1S/C19H18ClF2NO3/c1-25-14-9-5-12(6-10-14)16-15(11-3-7-13(20)8-4-11)19(21,22)17(23-16)18(24)26-2/h3-10,15-17,23H,1-2H3/t15-,16-,17+/m0/s1
InChIKeyAPUNBXPSTRYTLX-YESZJQIVSA-N
MW381.81 g/mol
LogP3.95
Rot. Bonds4

About methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate

methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate (PubChem CID 164674524) has the molecular formula C19H18ClF2NO3 and a molecular weight of 381.81 g/mol. Its IUPAC name is methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate
PubChem CID164674524
Molecular FormulaC19H18ClF2NO3
Molecular Weight381.81 g/mol
Exact Mass381.09
IUPAC Namemethyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(Cl)cc2)C1(F)F
InChIInChI=1S/C19H18ClF2NO3/c1-25-14-9-5-12(6-10-14)16-15(11-3-7-13(20)8-4-11)19(21,22)17(23-16)18(24)26-2/h3-10,15-17,23H,1-2H3/t15-,16-,17+/m0/s1
InChIKeyAPUNBXPSTRYTLX-YESZJQIVSA-N
XLogP3.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

US11014963, Example 144
CID 137365519
US11014963, Example 141
CID 137365580
methyl (2R)-2-[[2-(4-chlorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134131350
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-methoxyphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957506
ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
CID 11144659
Methyl 2-[4-[(5-chloro-2-fluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 46102419
Methyl (5R)-5-(4-{[(2-fluorophenyl)methyl]oxy}phenyl)-L-prolinate
CID 59164826
Methyl 5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate
CID 59164831
methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
CID 59249436
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid
CID 59249560
methyl (2S,5R)-5-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate
CID 59596704
(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67296946

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate (CID 164674524) is methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@H](c2ccc(Cl)cc2)C1(F)F.
What is the InChIKey of methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate?
The InChIKey is APUNBXPSTRYTLX-YESZJQIVSA-N. The full InChI is InChI=1S/C19H18ClF2NO3/c1-25-14-9-5-12(6-10-14)16-15(11-3-7-13(20)8-4-11)19(21,22)17(23-16)18(24)26-2/h3-10,15-17,23H,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate?
methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate has a molecular weight of 381.81 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R)-4-(4-chlorophenyl)-3,3-difluoro-5-(4-methoxyphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 164674524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).