1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3N3O4 — CID 63708196

IUPAC1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C(N)=O
InChIInChI=1S/C11H16F3N3O4/c1-9(2,6(15)18)16-8(21)17-4-3-10(5-17,7(19)20)11(12,13)14/h3-5H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyFMNPOFQIJFGZFS-UHFFFAOYSA-N
MW311.26 g/mol
LogP0.30
Rot. Bonds3

About 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708196) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708196
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C(N)=O
InChIInChI=1S/C11H16F3N3O4/c1-9(2,6(15)18)16-8(21)17-4-3-10(5-17,7(19)20)11(12,13)14/h3-5H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyFMNPOFQIJFGZFS-UHFFFAOYSA-N
XLogP0.30
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708196) is 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(NC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1)C(N)=O.
What is the InChIKey of 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FMNPOFQIJFGZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c1-9(2,6(15)18)16-8(21)17-4-3-10(5-17,7(19)20)11(12,13)14/h3-5H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20).
What are the key properties of 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).