ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate

C14H15F2NO4 — CID 105360109

IUPACethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1c1ccccc1OC(F)F
InChIInChI=1S/C14H15F2NO4/c1-2-20-13(19)12-9(7-11(18)17-12)8-5-3-4-6-10(8)21-14(15)16/h3-6,9,12,14H,2,7H2,1H3,(H,17,18)
InChIKeyFWQHZXSPSUZIJG-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.82
Rot. Bonds5

About ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate

ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 105360109) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID105360109
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Nameethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1c1ccccc1OC(F)F
InChIInChI=1S/C14H15F2NO4/c1-2-20-13(19)12-9(7-11(18)17-12)8-5-3-4-6-10(8)21-14(15)16/h3-6,9,12,14H,2,7H2,1H3,(H,17,18)
InChIKeyFWQHZXSPSUZIJG-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

(2S,3S,4S)-3-Carboxymethyl-4-[1-(3-methyl-4-pentyloxy-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10809478
(S)-2-(3-methoxyphenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide
CID 25015427
4-(2-Methoxyphenyl)pyrrolidin-2-one
CID 23288000
4-(2-Methoxyphenyl)-2-carboxy-3-pyrrolidineacetic acid
CID 3035615
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538849
dimethyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-5-oxopyrrolidine-2,4-dicarboxylate
CID 134864670
methyl (R)-2-((tert-butoxycarbonyl)amino)-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 156599427
Methyl 2-((tert-butoxycarbonyl)amino)-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 156599436
methyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 156599440
Methyl 2-((tert-butoxycarbonyl)amino)-3-(4,5-difluoro-2-methoxyphenyl)propanoate
CID 156599455
Methyl 2-((tert-butoxycarbonyl)amino)-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 156599514
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate (CID 105360109) is ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1NC(=O)CC1c1ccccc1OC(F)F.
What is the InChIKey of ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is FWQHZXSPSUZIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-2-20-13(19)12-9(7-11(18)17-12)8-5-3-4-6-10(8)21-14(15)16/h3-6,9,12,14H,2,7H2,1H3,(H,17,18).
What are the key properties of ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate?
ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 299.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 105360109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).