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

C17H19ClF3NO3 — CID 134962808

IUPACmethyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC[C@]1(C(F)(F)F)[C@@H](C(=O)OC)N[C@@H](C)[C@@H]1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClF3NO3/c1-4-16(17(19,20)21)12(9(2)22-14(16)15(24)25-3)13(23)10-5-7-11(18)8-6-10/h5-9,12,14,22H,4H2,1-3H3/t9-,12+,14+,16+/m0/s1
InChIKeyUREXATIELHHFGW-ZXAISWHRSA-N
MW377.79 g/mol
LogP3.63
Rot. Bonds4

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

methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 134962808) has the molecular formula C17H19ClF3NO3 and a molecular weight of 377.79 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID134962808
Molecular FormulaC17H19ClF3NO3
Molecular Weight377.79 g/mol
Exact Mass377.10
IUPAC Namemethyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC[C@]1(C(F)(F)F)[C@@H](C(=O)OC)N[C@@H](C)[C@@H]1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClF3NO3/c1-4-16(17(19,20)21)12(9(2)22-14(16)15(24)25-3)13(23)10-5-7-11(18)8-6-10/h5-9,12,14,22H,4H2,1-3H3/t9-,12+,14+,16+/m0/s1
InChIKeyUREXATIELHHFGW-ZXAISWHRSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate with MolForge

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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
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)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962806
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-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
ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125938

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 134962808) is methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is CC[C@]1(C(F)(F)F)[C@@H](C(=O)OC)N[C@@H](C)[C@@H]1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is UREXATIELHHFGW-ZXAISWHRSA-N. The full InChI is InChI=1S/C17H19ClF3NO3/c1-4-16(17(19,20)21)12(9(2)22-14(16)15(24)25-3)13(23)10-5-7-11(18)8-6-10/h5-9,12,14,22H,4H2,1-3H3/t9-,12+,14+,16+/m0/s1.
What are the key properties of methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 377.79 g/mol, XLogP of 3.63, 4 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-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134962808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).