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

C11H14F3NO4 — CID 90157906

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)=CC1C(=O)O
InChIInChI=1S/C11H14F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h4,7H,5H2,1-3H3,(H,16,17)
InChIKeyDVSCIIRPHIEGEF-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.18
Rot. Bonds1

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

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 90157906) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID90157906
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)=CC1C(=O)O
InChIInChI=1S/C11H14F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h4,7H,5H2,1-3H3,(H,16,17)
InChIKeyDVSCIIRPHIEGEF-UHFFFAOYSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 3504483
1-[(tert-butoxy)carbonyl]-2-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 10489473
1-[(tert-butoxy)carbonyl]-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 67386522
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
1-((Tert-butoxy)carbonyl)-1,2,5,6-tetrahydropyridine-2-carboxylic acid
CID 138991303
(S)-1-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 688391
O1-Tert-butyl O2-methyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 164886556
methyl (2S)-1-acetyl-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylate
CID 178411123
1-O-tert-butyl 2-O-methyl 4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729822
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729823
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid
CID 89497625
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-2-carboxylic acid
CID 89904605

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid (CID 90157906) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(F)(F)F)=CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is DVSCIIRPHIEGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h4,7H,5H2,1-3H3,(H,16,17).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 281.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 90157906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).