(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one

C13H13F2NO2 — CID 126653349

IUPAC(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one
SMILESC[C@@H]1C(=O)NC[C@H]1c1c(F)cc2c(c1F)CCO2
InChIInChI=1S/C13H13F2NO2/c1-6-8(5-16-13(6)17)11-9(14)4-10-7(12(11)15)2-3-18-10/h4,6,8H,2-3,5H2,1H3,(H,16,17)/t6-,8+/m0/s1
InChIKeyNSZAFJODTOZOTH-POYBYMJQSA-N
MW253.25 g/mol
LogP1.75
Rot. Bonds1

About (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one

(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one (PubChem CID 126653349) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one
PubChem CID126653349
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one
SMILESC[C@@H]1C(=O)NC[C@H]1c1c(F)cc2c(c1F)CCO2
InChIInChI=1S/C13H13F2NO2/c1-6-8(5-16-13(6)17)11-9(14)4-10-7(12(11)15)2-3-18-10/h4,6,8H,2-3,5H2,1H3,(H,16,17)/t6-,8+/m0/s1
InChIKeyNSZAFJODTOZOTH-POYBYMJQSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one (CID 126653349) is (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one is C[C@@H]1C(=O)NC[C@H]1c1c(F)cc2c(c1F)CCO2.
What is the InChIKey of (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one?
The InChIKey is NSZAFJODTOZOTH-POYBYMJQSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-6-8(5-16-13(6)17)11-9(14)4-10-7(12(11)15)2-3-18-10/h4,6,8H,2-3,5H2,1H3,(H,16,17)/t6-,8+/m0/s1.
What are the key properties of (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one?
(3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one has a molecular weight of 253.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 126653349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).