ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate

C14H13F2NO3 — CID 53468124

IUPACethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate
SMILESCCOC(=O)[C@@](O)(c1cc(F)cc(F)c1)c1ccc[nH]1
InChIInChI=1S/C14H13F2NO3/c1-2-20-13(18)14(19,12-4-3-5-17-12)9-6-10(15)8-11(16)7-9/h3-8,17,19H,2H2,1H3/t14-/m1/s1
InChIKeyLUJWEKOSPXFELI-CQSZACIVSA-N
MW281.26 g/mol
LogP2.09
Rot. Bonds4

About ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate

ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate (PubChem CID 53468124) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate
PubChem CID53468124
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate
SMILESCCOC(=O)[C@@](O)(c1cc(F)cc(F)c1)c1ccc[nH]1
InChIInChI=1S/C14H13F2NO3/c1-2-20-13(18)14(19,12-4-3-5-17-12)9-6-10(15)8-11(16)7-9/h3-8,17,19H,2H2,1H3/t14-/m1/s1
InChIKeyLUJWEKOSPXFELI-CQSZACIVSA-N
XLogP2.09
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate?
The IUPAC name of ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate (CID 53468124) is ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate.
What is the SMILES notation for ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate?
The canonical SMILES for ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate is CCOC(=O)[C@@](O)(c1cc(F)cc(F)c1)c1ccc[nH]1.
What is the InChIKey of ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate?
The InChIKey is LUJWEKOSPXFELI-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-2-20-13(18)14(19,12-4-3-5-17-12)9-6-10(15)8-11(16)7-9/h3-8,17,19H,2H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate?
ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate has a molecular weight of 281.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3,5-difluorophenyl)-2-hydroxy-2-(1H-pyrrol-2-yl)acetate is sourced from PubChem (CID 53468124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).