methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate

C13H13F2NO4 — CID 142352449

IUPACmethyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
SMILES[2H]C([2H])([2H])Oc1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)OC)c(F)c1
InChIInChI=1S/C13H13F2NO4/c1-19-6-3-8(14)10(9(15)4-6)7-5-16-12(17)11(7)13(18)20-2/h3-4,7,11H,5H2,1-2H3,(H,16,17)/t7-,11-/m0/s1/i1D3
InChIKeyIYLMKQKDQMBTNR-BXGPCRMISA-N
MW288.26 g/mol
LogP0.98
Rot. Bonds4

About methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate

methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 142352449) has the molecular formula C13H13F2NO4 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
PubChem CID142352449
Molecular FormulaC13H13F2NO4
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Namemethyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
SMILES[2H]C([2H])([2H])Oc1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)OC)c(F)c1
InChIInChI=1S/C13H13F2NO4/c1-19-6-3-8(14)10(9(15)4-6)7-5-16-12(17)11(7)13(18)20-2/h3-4,7,11H,5H2,1-2H3,(H,16,17)/t7-,11-/m0/s1/i1D3
InChIKeyIYLMKQKDQMBTNR-BXGPCRMISA-N
XLogP0.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.98
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

4-(4-Isopropoxyphenyl)pyrrolidin-2-one
CID 3112940
Methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 2841264
4-(4-Methoxyphenyl)pyrrolidin-2-one
CID 4656224
N-isopropyl-2-(4-methoxyphenyl)-5-oxotetrahydrofuran-3-carboxamide
CID 3244745
Ethyl 4-(3,4-dimethoxyphenyl)-2-oxo-3-pyrrolidinecarboxylate
CID 13248011
4-(3,4-Dimethoxy-phenyl)-2-oxo-pyrrolidine-3-carboxylic acid
CID 14537170
4-(3-Methoxyphenyl)pyrrolidin-2-one
CID 12410643
4-(4-Butoxy-phenyl)-pyrrolidin-2-one
CID 14537165
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132886
(3S,4R)-3-Amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 122582947
Methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 122583178
Methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate hydrochloride
CID 138990952

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate (CID 142352449) is methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate is [2H]C([2H])([2H])Oc1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)OC)c(F)c1.
What is the InChIKey of methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is IYLMKQKDQMBTNR-BXGPCRMISA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-19-6-3-8(14)10(9(15)4-6)7-5-16-12(17)11(7)13(18)20-2/h3-4,7,11H,5H2,1-2H3,(H,16,17)/t7-,11-/m0/s1/i1D3.
What are the key properties of methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 142352449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).