1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

C16H16F3N3O4 — CID 69037889

IUPAC1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(C(=O)N1CCC(O)C1C(=O)O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O4/c1-2-21(15(26)22-6-5-12(23)13(22)14(24)25)10-4-3-9(8-20)11(7-10)16(17,18)19/h3-4,7,12-13,23H,2,5-6H2,1H3,(H,24,25)
InChIKeyRWSSSKRAPIXLFS-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.04
Rot. Bonds3

About 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 69037889) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID69037889
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(C(=O)N1CCC(O)C1C(=O)O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O4/c1-2-21(15(26)22-6-5-12(23)13(22)14(24)25)10-4-3-9(8-20)11(7-10)16(17,18)19/h3-4,7,12-13,23H,2,5-6H2,1H3,(H,24,25)
InChIKeyRWSSSKRAPIXLFS-UHFFFAOYSA-N
XLogP2.04
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 69037889) is 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is CCN(C(=O)N1CCC(O)C1C(=O)O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RWSSSKRAPIXLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-2-21(15(26)22-6-5-12(23)13(22)14(24)25)10-4-3-9(8-20)11(7-10)16(17,18)19/h3-4,7,12-13,23H,2,5-6H2,1H3,(H,24,25).
What are the key properties of 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 371.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69037889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).