3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid

C11H17F3N2O4 — CID 154499622

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(F)(F)F)CCN(C(=O)O)C1
InChIInChI=1S/C11H17F3N2O4/c1-9(2,3)20-7(17)15-10(11(12,13)14)4-5-16(6-10)8(18)19/h4-6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXUYUVMZOQPJGRH-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.20
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 154499622) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
PubChem CID154499622
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(F)(F)F)CCN(C(=O)O)C1
InChIInChI=1S/C11H17F3N2O4/c1-9(2,3)20-7(17)15-10(11(12,13)14)4-5-16(6-10)8(18)19/h4-6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyXUYUVMZOQPJGRH-UHFFFAOYSA-N
XLogP2.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
3-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 167720791
tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 92825862
3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid
CID 166731741
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
1-(cyclobutanecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319600
tert-butyl N-[[3-(hydroxymethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]methyl]carbamate
CID 167716486
tert-butyl N-(1-tert-butyl-4-hydroxycyclohexyl)carbamate
CID 176669976
1-(cyclopent-3-ene-1-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319674
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 91293253

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid (CID 154499622) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(F)(F)F)CCN(C(=O)O)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is XUYUVMZOQPJGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-9(2,3)20-7(17)15-10(11(12,13)14)4-5-16(6-10)8(18)19/h4-6H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154499622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).