(3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one

C11H17NO4 — CID 132536406

IUPAC(3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one
SMILESCO[C@H]1C[C@@H](OC)N(C2OCC=C2C)C1=O
InChIInChI=1S/C11H17NO4/c1-7-4-5-16-11(7)12-9(15-3)6-8(14-2)10(12)13/h4,8-9,11H,5-6H2,1-3H3/t8-,9+,11?/m0/s1
InChIKeyBAKQQQRQXLBDQU-VUHGHZMFSA-N
MW227.26 g/mol
LogP0.51
Rot. Bonds3

About (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one

(3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one (PubChem CID 132536406) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one
PubChem CID132536406
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one
SMILESCO[C@H]1C[C@@H](OC)N(C2OCC=C2C)C1=O
InChIInChI=1S/C11H17NO4/c1-7-4-5-16-11(7)12-9(15-3)6-8(14-2)10(12)13/h4,8-9,11H,5-6H2,1-3H3/t8-,9+,11?/m0/s1
InChIKeyBAKQQQRQXLBDQU-VUHGHZMFSA-N
XLogP0.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one?
The IUPAC name of (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one (CID 132536406) is (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one?
The canonical SMILES for (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one is CO[C@H]1C[C@@H](OC)N(C2OCC=C2C)C1=O.
What is the InChIKey of (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one?
The InChIKey is BAKQQQRQXLBDQU-VUHGHZMFSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7-4-5-16-11(7)12-9(15-3)6-8(14-2)10(12)13/h4,8-9,11H,5-6H2,1-3H3/t8-,9+,11?/m0/s1.
What are the key properties of (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one?
(3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one has a molecular weight of 227.26 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 132536406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).