methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C19H17ClF3NO3S — CID 134959644

IUPACmethyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2cccs2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C19H17ClF3NO3S/c1-18(19(21,22)23)13(15(25)10-5-7-11(20)8-6-10)14(12-4-3-9-28-12)24-16(18)17(26)27-2/h3-9,13-14,16,24H,1-2H3/t13-,14-,16+,18-/m0/s1
InChIKeyCEHQUTHJOXNHGA-KMCQBPLKSA-N
MW431.86 g/mol
LogP4.66
Rot. Bonds4

About methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 134959644) has the molecular formula C19H17ClF3NO3S and a molecular weight of 431.86 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID134959644
Molecular FormulaC19H17ClF3NO3S
Molecular Weight431.86 g/mol
Exact Mass431.06
IUPAC Namemethyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2cccs2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C19H17ClF3NO3S/c1-18(19(21,22)23)13(15(25)10-5-7-11(20)8-6-10)14(12-4-3-9-28-12)24-16(18)17(26)27-2/h3-9,13-14,16,24H,1-2H3/t13-,14-,16+,18-/m0/s1
InChIKeyCEHQUTHJOXNHGA-KMCQBPLKSA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3R,4R,5R)-4-(4-chlorobenzoyl)-3-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962805
methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 132547614
methyl (2'R,3S,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate
CID 134944774
Methyl (2r,4r,5s)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 137333566
(+/-)-Methyl 3,4-dibenzoyl-2-[2-(methylsulfanyl)ethyl]-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
CID 138377444
3-(4-Chlorophenyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 24126825
3-(4-Tert-butylphenyl)-5-(4-chlorophenyl)-1-(ethylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23856024
methyl (2'R,3R,3'R,5'R)-5'-(4-chlorophenyl)-4-oxo-3'-phenylspiro[2H-thiochromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101959802
methyl (2S,3R,4S,5R)-4-benzoyl-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 132915453

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 134959644) is methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2cccs2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F.
What is the InChIKey of methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is CEHQUTHJOXNHGA-KMCQBPLKSA-N. The full InChI is InChI=1S/C19H17ClF3NO3S/c1-18(19(21,22)23)13(15(25)10-5-7-11(20)8-6-10)14(12-4-3-9-28-12)24-16(18)17(26)27-2/h3-9,13-14,16,24H,1-2H3/t13-,14-,16+,18-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 431.86 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134959644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).