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

C9H13NO4 — CID 14779025

IUPAC(3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one
SMILESCC1=CCOC1N1C(=O)[C@H](O)C[C@H]1O
InChIInChI=1S/C9H13NO4/c1-5-2-3-14-9(5)10-7(12)4-6(11)8(10)13/h2,6-7,9,11-12H,3-4H2,1H3/t6-,7-,9?/m1/s1
InChIKeyDEFSJMDKJOFVBS-UMPGHQJDSA-N
MW199.21 g/mol
LogP-0.80
Rot. Bonds1

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

(3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one (PubChem CID 14779025) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one
PubChem CID14779025
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one
SMILESCC1=CCOC1N1C(=O)[C@H](O)C[C@H]1O
InChIInChI=1S/C9H13NO4/c1-5-2-3-14-9(5)10-7(12)4-6(11)8(10)13/h2,6-7,9,11-12H,3-4H2,1H3/t6-,7-,9?/m1/s1
InChIKeyDEFSJMDKJOFVBS-UMPGHQJDSA-N
XLogP-0.80
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
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 (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one?
The IUPAC name of (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one (CID 14779025) is (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one is CC1=CCOC1N1C(=O)[C@H](O)C[C@H]1O.
What is the InChIKey of (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one?
The InChIKey is DEFSJMDKJOFVBS-UMPGHQJDSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-2-3-14-9(5)10-7(12)4-6(11)8(10)13/h2,6-7,9,11-12H,3-4H2,1H3/t6-,7-,9?/m1/s1.
What are the key properties of (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one?
(3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one has a molecular weight of 199.21 g/mol, XLogP of -0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 14779025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).