ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

C14H15F2NO4 — CID 142493746

IUPACethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(OC)cc1F
InChIInChI=1S/C14H15F2NO4/c1-3-21-14(19)12-8(6-17-13(12)18)11-9(15)4-7(20-2)5-10(11)16/h4-5,8,12H,3,6H2,1-2H3,(H,17,18)/t8-,12-/m0/s1
InChIKeyRTCZBDBFISQZPJ-UFBFGSQYSA-N
MW299.27 g/mol
LogP1.37
Rot. Bonds4

About ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 142493746) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID142493746
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Nameethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(OC)cc1F
InChIInChI=1S/C14H15F2NO4/c1-3-21-14(19)12-8(6-17-13(12)18)11-9(15)4-7(20-2)5-10(11)16/h4-5,8,12H,3,6H2,1-2H3,(H,17,18)/t8-,12-/m0/s1
InChIKeyRTCZBDBFISQZPJ-UFBFGSQYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132861
methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
CID 142352449
4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643866
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 134531876
methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate
CID 118132849
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003
sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
CID 157149702
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
CID 122582976
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (CID 142493746) is ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(OC)cc1F.
What is the InChIKey of ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is RTCZBDBFISQZPJ-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-3-21-14(19)12-8(6-17-13(12)18)11-9(15)4-7(20-2)5-10(11)16/h4-5,8,12H,3,6H2,1-2H3,(H,17,18)/t8-,12-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 299.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 142493746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).