(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid

C10H15F3N2O3 — CID 155573677

IUPAC(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C10H15F3N2O3/c1-2-6-3-15(4-7(6)8(16)17)9(18)14-5-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17)/t6-,7+/m1/s1
InChIKeyHGFVQXHAOBXUDT-RQJHMYQMSA-N
MW268.23 g/mol
LogP1.30
Rot. Bonds3

About (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 155573677) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID155573677
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C10H15F3N2O3/c1-2-6-3-15(4-7(6)8(16)17)9(18)14-5-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17)/t6-,7+/m1/s1
InChIKeyHGFVQXHAOBXUDT-RQJHMYQMSA-N
XLogP1.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 155573677) is (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HGFVQXHAOBXUDT-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-2-6-3-15(4-7(6)8(16)17)9(18)14-5-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17)/t6-,7+/m1/s1.
What are the key properties of (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155573677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).