1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

C13H21F3N2O3 — CID 63147125

IUPAC1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)N(CC)CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-3-5-12(10(19)20)6-7-18(8-12)11(21)17(4-2)9-13(14,15)16/h3-9H2,1-2H3,(H,19,20)
InChIKeyVHTBWYWCFNMATR-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.57
Rot. Bonds5

About 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63147125) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63147125
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)N(CC)CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-3-5-12(10(19)20)6-7-18(8-12)11(21)17(4-2)9-13(14,15)16/h3-9H2,1-2H3,(H,19,20)
InChIKeyVHTBWYWCFNMATR-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (CID 63147125) is 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)N(CC)CC(F)(F)F)C1.
What is the InChIKey of 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is VHTBWYWCFNMATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-5-12(10(19)20)6-7-18(8-12)11(21)17(4-2)9-13(14,15)16/h3-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).