methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate

C14H16F2N2O3 — CID 118132849

IUPACmethyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(N(C)C)cc1F
InChIInChI=1S/C14H16F2N2O3/c1-18(2)7-4-9(15)11(10(16)5-7)8-6-17-13(19)12(8)14(20)21-3/h4-5,8,12H,6H2,1-3H3,(H,17,19)/t8-,12-/m0/s1
InChIKeyFFKBDCWKCYFKJE-UFBFGSQYSA-N
MW298.29 g/mol
LogP1.03
Rot. Bonds3

About methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate

methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 118132849) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate
PubChem CID118132849
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(N(C)C)cc1F
InChIInChI=1S/C14H16F2N2O3/c1-18(2)7-4-9(15)11(10(16)5-7)8-6-17-13(19)12(8)14(20)21-3/h4-5,8,12H,6H2,1-3H3,(H,17,19)/t8-,12-/m0/s1
InChIKeyFFKBDCWKCYFKJE-UFBFGSQYSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.03
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-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate (CID 118132849) is methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(N(C)C)cc1F.
What is the InChIKey of methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is FFKBDCWKCYFKJE-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-18(2)7-4-9(15)11(10(16)5-7)8-6-17-13(19)12(8)14(20)21-3/h4-5,8,12H,6H2,1-3H3,(H,17,19)/t8-,12-/m0/s1.
What are the key properties of methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.03, 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-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 118132849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).