1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate

C18H20F3NO4 — CID 176761722

IUPAC1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=C(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H20F3NO4/c1-17(2,3)26-16(24)22-10-12(9-14(22)15(23)25-4)11-5-7-13(8-6-11)18(19,20)21/h5-9,14H,10H2,1-4H3/t14-/m1/s1
InChIKeyFYTOPHMRCSOUQC-CQSZACIVSA-N
MW371.36 g/mol
LogP3.88
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 176761722) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID176761722
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=C(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H20F3NO4/c1-17(2,3)26-16(24)22-10-12(9-14(22)15(23)25-4)11-5-7-13(8-6-11)18(19,20)21/h5-9,14H,10H2,1-4H3/t14-/m1/s1
InChIKeyFYTOPHMRCSOUQC-CQSZACIVSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid
CID 5459716
Tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 126492163
tert-Butyl (S)-6-(4-(trifluoromethyl)phenyl)-3,6-dihydropyridine-1(2H)-carboxylate
CID 85470684
tert-butyl N-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 102141080
methyl (2R,3R,6S)-3-methyl-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-6-carboxylate
CID 134939920
1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]aziridine-1,2-dicarboxylate
CID 134999974
Methyl 3-methyl-8-phenyl-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018435
Methyl 3-methyl-8-(4-methylphenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
CID 135018437
Methyl 4-methyl-8-phenyl-3-(trifluoromethyl)-4-azabicyclo[5.2.0]nona-1,7-diene-3-carboxylate
CID 135018439
N(Boc2)Sec(Ph(3-CF3))-OMe
CID 146165397
methyl (2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carboxylate
CID 5459684
methyl (2S,3S,6R)-3-methyl-2-phenyl-6-prop-2-enyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydropyridine-6-carboxylate
CID 49858846

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate (CID 176761722) is 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)[C@H]1C=C(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is FYTOPHMRCSOUQC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-17(2,3)26-16(24)22-10-12(9-14(22)15(23)25-4)11-5-7-13(8-6-11)18(19,20)21/h5-9,14H,10H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 371.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 176761722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).