methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C23H21ClF3NO3 — CID 134962806

IUPACmethyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](/C=C/c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@]1(C)C(F)(F)F
InChIInChI=1S/C23H21ClF3NO3/c1-22(23(25,26)27)18(19(29)15-9-11-16(24)12-10-15)17(28-20(22)21(30)31-2)13-8-14-6-4-3-5-7-14/h3-13,17-18,20,28H,1-2H3/b13-8+/t17-,18+,20+,22+/m0/s1
InChIKeyGIPVCAGDXDYCDQ-LSGAJNTCSA-N
MW451.87 g/mol
LogP4.93
Rot. Bonds5

About methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 134962806) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID134962806
Molecular FormulaC23H21ClF3NO3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Namemethyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](/C=C/c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@]1(C)C(F)(F)F
InChIInChI=1S/C23H21ClF3NO3/c1-22(23(25,26)27)18(19(29)15-9-11-16(24)12-10-15)17(28-20(22)21(30)31-2)13-8-14-6-4-3-5-7-14/h3-13,17-18,20,28H,1-2H3/b13-8+/t17-,18+,20+,22+/m0/s1
InChIKeyGIPVCAGDXDYCDQ-LSGAJNTCSA-N
XLogP4.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530449
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-chlorophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957507
methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959643
methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959645
methyl (2S,3R,4R,5R)-4-(4-chlorobenzoyl)-3-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962805
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962807
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962808
methyl (2S,3R,4R,5S)-4-benzoyl-3,5-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962809
tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978537
methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978538
tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978541
methyl (2S,3R,4R,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2,3-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125937

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 134962806) is methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](/C=C/c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@]1(C)C(F)(F)F.
What is the InChIKey of methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is GIPVCAGDXDYCDQ-LSGAJNTCSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c1-22(23(25,26)27)18(19(29)15-9-11-16(24)12-10-15)17(28-20(22)21(30)31-2)13-8-14-6-4-3-5-7-14/h3-13,17-18,20,28H,1-2H3/b13-8+/t17-,18+,20+,22+/m0/s1.
What are the key properties of methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 451.87 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134962806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).