1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid

C13H21F3N2O3 — CID 106978480

IUPAC1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-3-5-12(10(19)20)6-4-8-18(12)11(21)17(2)9-7-13(14,15)16/h3-9H2,1-2H3,(H,19,20)
InChIKeyUKJBTWWQONCFCT-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.71
Rot. Bonds5

About 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid

1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978480) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978480
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-3-5-12(10(19)20)6-4-8-18(12)11(21)17(2)9-7-13(14,15)16/h3-9H2,1-2H3,(H,19,20)
InChIKeyUKJBTWWQONCFCT-UHFFFAOYSA-N
XLogP2.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106978480) is 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)N(C)CCC(F)(F)F.
What is the InChIKey of 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is UKJBTWWQONCFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-5-12(10(19)20)6-4-8-18(12)11(21)17(2)9-7-13(14,15)16/h3-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(3,3,3-trifluoropropyl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).