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

C15H13ClF3NO3 — CID 138978538

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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