1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one

C12H23NO3 — CID 86230613

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-7-12(16)13-8-10(14)11(15)9-13/h10-11,14-15H,2-9H2,1H3
InChIKeyCRJVYAYRKYCTGR-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.91
Rot. Bonds6

About 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one

1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one (PubChem CID 86230613) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
PubChem CID86230613
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-7-12(16)13-8-10(14)11(15)9-13/h10-11,14-15H,2-9H2,1H3
InChIKeyCRJVYAYRKYCTGR-UHFFFAOYSA-N
XLogP0.91
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lauric diisopropanolamide
CID 108266
(3S,4S)-1-decyl-3,4-dihydroxypyrrolidin-2-one
CID 44138548
Stearic diisopropanolamine
CID 20509516
Caprylic diisopropanolamide
CID 71587406
(3R,4R)-1-decyl-3,4-dihydroxypyrrolidin-2-one
CID 44566035
Palmitic diisopropanolamine
CID 86021
Capric diisopropanolamide
CID 71587002
Myristic diisopropanolamide
CID 71587003
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-2-methylnonan-1-one
CID 135200269
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
CID 135280512
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
CID 135280592
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one
CID 139297103

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one (CID 86230613) is 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one is CCCCCCCC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one?
The InChIKey is CRJVYAYRKYCTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-12(16)13-8-10(14)11(15)9-13/h10-11,14-15H,2-9H2,1H3.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one?
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one has a molecular weight of 229.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one is sourced from PubChem (CID 86230613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).