(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione

C12H21NO4 — CID 14669715

IUPAC(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
SMILESCCCCCCCCN1C(=O)[C@H](O)[C@@H](O)C1=O
InChIInChI=1S/C12H21NO4/c1-2-3-4-5-6-7-8-13-11(16)9(14)10(15)12(13)17/h9-10,14-15H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyVWKSRFLQJIVJNB-NXEZZACHSA-N
MW243.30 g/mol
LogP0.44
Rot. Bonds7

About (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione

(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione (PubChem CID 14669715) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
PubChem CID14669715
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
SMILESCCCCCCCCN1C(=O)[C@H](O)[C@@H](O)C1=O
InChIInChI=1S/C12H21NO4/c1-2-3-4-5-6-7-8-13-11(16)9(14)10(15)12(13)17/h9-10,14-15H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyVWKSRFLQJIVJNB-NXEZZACHSA-N
XLogP0.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione?
The IUPAC name of (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione (CID 14669715) is (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione?
The canonical SMILES for (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione is CCCCCCCCN1C(=O)[C@H](O)[C@@H](O)C1=O.
What is the InChIKey of (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione?
The InChIKey is VWKSRFLQJIVJNB-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-3-4-5-6-7-8-13-11(16)9(14)10(15)12(13)17/h9-10,14-15H,2-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione?
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione has a molecular weight of 243.30 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione is sourced from PubChem (CID 14669715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).