1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H17F3N2O4 — CID 63709793

IUPAC1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCC(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O4/c1-7(5-20-2)15-9(19)16-4-3-10(6-16,8(17)18)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyDOXAZEXTXVXZJX-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.07
Rot. Bonds4

About 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709793) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709793
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCC(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O4/c1-7(5-20-2)15-9(19)16-4-3-10(6-16,8(17)18)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyDOXAZEXTXVXZJX-UHFFFAOYSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709793) is 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCC(C)NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DOXAZEXTXVXZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-7(5-20-2)15-9(19)16-4-3-10(6-16,8(17)18)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).