methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate

C15H13ClF3NO3 — CID 138978538

IUPACmethyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1NC=C(C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c1-14(15(17,18)19)10(7-20-12(14)13(22)23-2)11(21)8-3-5-9(16)6-4-8/h3-7,12,20H,1-2H3/t12-,14+/m1/s1
InChIKeyPVXGGADMVLPXBE-OCCSQVGLSA-N
MW347.72 g/mol
LogP3.12
Rot. Bonds3

About methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate

methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate (PubChem CID 138978538) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
PubChem CID138978538
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Namemethyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@H]1NC=C(C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c1-14(15(17,18)19)10(7-20-12(14)13(22)23-2)11(21)8-3-5-9(16)6-4-8/h3-7,12,20H,1-2H3/t12-,14+/m1/s1
InChIKeyPVXGGADMVLPXBE-OCCSQVGLSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959645
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-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962808
tert-butyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978537
tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978539
tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978541
(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
CID 138978545
Ethyl 4-acetamido-5-(4-chlorophenyl)-2,2-difluoro-5-oxopentanoate
CID 162415585
2-[3-(4-Chloro-phenyl)-3-oxo-propenylamino]-3-phenyl-propion ic acid methyl ester
CID 18531921
Ethyl 2-(butoxycarbonylamino)-5-(4-chlorophenyl)-5-oxopentanoate
CID 69045360
ethyl 4-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 70955987

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate (CID 138978538) is methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate is COC(=O)[C@H]1NC=C(C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F.
What is the InChIKey of methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The InChIKey is PVXGGADMVLPXBE-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c1-14(15(17,18)19)10(7-20-12(14)13(22)23-2)11(21)8-3-5-9(16)6-4-8/h3-7,12,20H,1-2H3/t12-,14+/m1/s1.
What are the key properties of methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate has a molecular weight of 347.72 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 138978538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).