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

C21H25ClF3NO3 — CID 138978541

IUPACtert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
SMILESCCCC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClF3NO3/c1-5-6-11-20(21(23,24)25)15(16(27)13-7-9-14(22)10-8-13)12-26-17(20)18(28)29-19(2,3)4/h7-10,12,17,26H,5-6,11H2,1-4H3/t17-,20+/m1/s1
InChIKeyMNTLWPLJMHCQPE-XLIONFOSSA-N
MW431.88 g/mol
LogP5.46
Rot. Bonds6

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

tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate (PubChem CID 138978541) has the molecular formula C21H25ClF3NO3 and a molecular weight of 431.88 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
PubChem CID138978541
Molecular FormulaC21H25ClF3NO3
Molecular Weight431.88 g/mol
Exact Mass431.15
IUPAC Nametert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
SMILESCCCC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25ClF3NO3/c1-5-6-11-20(21(23,24)25)15(16(27)13-7-9-14(22)10-8-13)12-26-17(20)18(28)29-19(2,3)4/h7-10,12,17,26H,5-6,11H2,1-4H3/t17-,20+/m1/s1
InChIKeyMNTLWPLJMHCQPE-XLIONFOSSA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 55.46
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
methyl (2S,3S)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978538
tert-butyl (2S,3S)-4-benzoyl-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate
CID 138978539
(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
CID 138978545
ethyl (R)-2-tert-butoxycarbonylamino-5-(4-chlorophenyl)-5-oxopentanoate
CID 67371186
Ethyl 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 67371188
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 tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate (CID 138978541) is tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate is CCCC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
The InChIKey is MNTLWPLJMHCQPE-XLIONFOSSA-N. The full InChI is InChI=1S/C21H25ClF3NO3/c1-5-6-11-20(21(23,24)25)15(16(27)13-7-9-14(22)10-8-13)12-26-17(20)18(28)29-19(2,3)4/h7-10,12,17,26H,5-6,11H2,1-4H3/t17-,20+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate?
tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-butyl-4-(4-chlorobenzoyl)-3-(trifluoromethyl)-1,2-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 138978541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).