(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid

C11H14F3NO7S — CID 89497625

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1C(=O)O
InChIInChI=1S/C11H14F3NO7S/c1-10(2,3)21-9(18)15-5-6(4-7(15)8(16)17)22-23(19,20)11(12,13)14/h4,7H,5H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeySFQOCSJWVDCMDK-ZETCQYMHSA-N
MW361.29 g/mol
LogP1.44
Rot. Bonds3

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 89497625) has the molecular formula C11H14F3NO7S and a molecular weight of 361.29 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID89497625
Molecular FormulaC11H14F3NO7S
Molecular Weight361.29 g/mol
Exact Mass361.04
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1C(=O)O
InChIInChI=1S/C11H14F3NO7S/c1-10(2,3)21-9(18)15-5-6(4-7(15)8(16)17)22-23(19,20)11(12,13)14/h4,7H,5H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeySFQOCSJWVDCMDK-ZETCQYMHSA-N
XLogP1.44
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid (CID 89497625) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is SFQOCSJWVDCMDK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14F3NO7S/c1-10(2,3)21-9(18)15-5-6(4-7(15)8(16)17)22-23(19,20)11(12,13)14/h4,7H,5H2,1-3H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 361.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 89497625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).