ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate

C9H10F3NO3 — CID 10537824

IUPACethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)[C@@](O)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-2-16-7(14)8(15,9(10,11)12)6-4-3-5-13-6/h3-5,13,15H,2H2,1H3/t8-/m0/s1
InChIKeyZOQFCCWJBVOJKD-QMMMGPOBSA-N
MW237.18 g/mol
LogP1.33
Rot. Bonds3

About ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate (PubChem CID 10537824) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate
PubChem CID10537824
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)[C@@](O)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-2-16-7(14)8(15,9(10,11)12)6-4-3-5-13-6/h3-5,13,15H,2H2,1H3/t8-/m0/s1
InChIKeyZOQFCCWJBVOJKD-QMMMGPOBSA-N
XLogP1.33
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate (CID 10537824) is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate is CCOC(=O)[C@@](O)(c1ccc[nH]1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate?
The InChIKey is ZOQFCCWJBVOJKD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-2-16-7(14)8(15,9(10,11)12)6-4-3-5-13-6/h3-5,13,15H,2H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate?
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate has a molecular weight of 237.18 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 10537824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).