ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate

C11H14F2N2O3 — CID 66139679

IUPACethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cncn1C1CC1
InChIInChI=1S/C11H14F2N2O3/c1-2-18-10(17)11(12,13)9(16)8-5-14-6-15(8)7-3-4-7/h5-7,9,16H,2-4H2,1H3
InChIKeyWWNGNAQTLWRGRQ-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.45
Rot. Bonds5

About ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate

ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate (PubChem CID 66139679) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
PubChem CID66139679
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Nameethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cncn1C1CC1
InChIInChI=1S/C11H14F2N2O3/c1-2-18-10(17)11(12,13)9(16)8-5-14-6-15(8)7-3-4-7/h5-7,9,16H,2-4H2,1H3
InChIKeyWWNGNAQTLWRGRQ-UHFFFAOYSA-N
XLogP1.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate 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 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate (CID 66139679) is ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate is CCOC(=O)C(F)(F)C(O)c1cncn1C1CC1.
What is the InChIKey of ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
The InChIKey is WWNGNAQTLWRGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-2-18-10(17)11(12,13)9(16)8-5-14-6-15(8)7-3-4-7/h5-7,9,16H,2-4H2,1H3.
What are the key properties of ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate?
ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate has a molecular weight of 260.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 66139679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).