tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate

C18H20F3NO3 — CID 138978539

IUPACtert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1NC=C(C(=O)c2ccccc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C18H20F3NO3/c1-16(2,3)25-15(24)14-17(4,18(19,20)21)12(10-22-14)13(23)11-8-6-5-7-9-11/h5-10,14,22H,1-4H3/t14-,17+/m1/s1
InChIKeyHRKYBPBIURCVQN-PBHICJAKSA-N
MW355.36 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate

tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate (PubChem CID 138978539) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
PubChem CID138978539
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Nametert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1NC=C(C(=O)c2ccccc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C18H20F3NO3/c1-16(2,3)25-15(24)14-17(4,18(19,20)21)12(10-22-14)13(23)11-8-6-5-7-9-11/h5-10,14,22H,1-4H3/t14-,17+/m1/s1
InChIKeyHRKYBPBIURCVQN-PBHICJAKSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate (CID 138978539) is tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate is CC(C)(C)OC(=O)[C@H]1NC=C(C(=O)c2ccccc2)[C@]1(C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The InChIKey is HRKYBPBIURCVQN-PBHICJAKSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-16(2,3)25-15(24)14-17(4,18(19,20)21)12(10-22-14)13(23)11-8-6-5-7-9-11/h5-10,14,22H,1-4H3/t14-,17+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 138978539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).