1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate

C15H22F3NO4 — CID 172626096

IUPAC1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate
SMILESCC(C)COC(=O)[C@H]1CC(C(F)(F)F)=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO4/c1-9(2)8-22-12(20)11-6-10(15(16,17)18)7-19(11)13(21)23-14(3,4)5/h7,9,11H,6,8H2,1-5H3/t11-/m1/s1
InChIKeyQDXKKCGXULMLBL-LLVKDONJSA-N
MW337.34 g/mol
LogP3.64
Rot. Bonds3

About 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate (PubChem CID 172626096) has the molecular formula C15H22F3NO4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate
PubChem CID172626096
Molecular FormulaC15H22F3NO4
Molecular Weight337.34 g/mol
Exact Mass337.15
IUPAC Name1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate
SMILESCC(C)COC(=O)[C@H]1CC(C(F)(F)F)=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3NO4/c1-9(2)8-22-12(20)11-6-10(15(16,17)18)7-19(11)13(21)23-14(3,4)5/h7,9,11H,6,8H2,1-5H3/t11-/m1/s1
InChIKeyQDXKKCGXULMLBL-LLVKDONJSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S)-5-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 122207267
5-O-tert-butyl 6-O-(2-methylpropyl) 5-azaspiro[2.4]heptane-5,6-dicarboxylate
CID 123726934
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
1-O-tert-butyl 2-O-methyl 4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729822
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
2-methylpropyl 2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42729183
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626
5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 177302695
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 139799398
tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate
CID 137397741

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate (CID 172626096) is 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate is CC(C)COC(=O)[C@H]1CC(C(F)(F)F)=CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is QDXKKCGXULMLBL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22F3NO4/c1-9(2)8-22-12(20)11-6-10(15(16,17)18)7-19(11)13(21)23-14(3,4)5/h7,9,11H,6,8H2,1-5H3/t11-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 337.34 g/mol, XLogP of 3.64, 3 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-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 172626096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).