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

C13H13F2NO4 — CID 122583178

IUPACmethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(OC)cc1F
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
InChIKeyIYLMKQKDQMBTNR-CPCISQLKSA-N
MW285.25 g/mol
LogP0.98
Rot. Bonds3

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

methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 122583178) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID122583178
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namemethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(OC)cc1F
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
InChIKeyIYLMKQKDQMBTNR-CPCISQLKSA-N
XLogP0.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
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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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (CID 122583178) is methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(OC)cc1F.
What is the InChIKey of methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is IYLMKQKDQMBTNR-CPCISQLKSA-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.
What are the key properties of methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 285.25 g/mol, XLogP of 0.98, 3 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-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 122583178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).