methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate

C14H15F2NO4 — CID 175452310

IUPACmethyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate
SMILESCCOC1(c2ccc(C(=O)OC)cc2)CC(F)(F)C(=O)N1
InChIInChI=1S/C14H15F2NO4/c1-3-21-14(8-13(15,16)12(19)17-14)10-6-4-9(5-7-10)11(18)20-2/h4-7H,3,8H2,1-2H3,(H,17,19)
InChIKeyNNYQNOXEDJRACU-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.82
Rot. Bonds4

About methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate

methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate (PubChem CID 175452310) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate
PubChem CID175452310
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Namemethyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate
SMILESCCOC1(c2ccc(C(=O)OC)cc2)CC(F)(F)C(=O)N1
InChIInChI=1S/C14H15F2NO4/c1-3-21-14(8-13(15,16)12(19)17-14)10-6-4-9(5-7-10)11(18)20-2/h4-7H,3,8H2,1-2H3,(H,17,19)
InChIKeyNNYQNOXEDJRACU-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Ethyl 2,5-difluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
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Ethyl 4-[1-(tert-butoxycarbonylamino)-2-fluoro-ethyl]benzoate
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Methyl 3-fluoro-4-pyrrolidin-2-ylbenzoate
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4-[1-(2,2,2-Trifluoro-acetylamino)-ethyl]-benzoic acid methyl ester
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate?
The IUPAC name of methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate (CID 175452310) is methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate is CCOC1(c2ccc(C(=O)OC)cc2)CC(F)(F)C(=O)N1.
What is the InChIKey of methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate?
The InChIKey is NNYQNOXEDJRACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-3-21-14(8-13(15,16)12(19)17-14)10-6-4-9(5-7-10)11(18)20-2/h4-7H,3,8H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate?
methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate has a molecular weight of 299.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate is sourced from PubChem (CID 175452310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).