1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one

C10H19NO3 — CID 79410087

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H19NO3/c1-2-3-4-5-10(14)11-6-8(12)9(13)7-11/h8-9,12-13H,2-7H2,1H3/t8-,9+
InChIKeyCMPZEYNAHWGPAI-DTORHVGOSA-N
MW201.27 g/mol
LogP0.13
Rot. Bonds4

About 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one (PubChem CID 79410087) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
PubChem CID79410087
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C10H19NO3/c1-2-3-4-5-10(14)11-6-8(12)9(13)7-11/h8-9,12-13H,2-7H2,1H3/t8-,9+
InChIKeyCMPZEYNAHWGPAI-DTORHVGOSA-N
XLogP0.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.13
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

1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 146509986
1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
1-(3-hydroxyazetidin-1-yl)nonan-1-one
CID 63105492
1-(3-hydroxy-4-methylpiperidin-1-yl)decan-1-one
CID 103900332
5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 106668453
1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
CID 130410946
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 118588542
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671630
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
1-(3-chloropyrrolidin-1-yl)hexan-1-one
CID 63394452

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one (CID 79410087) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one?
The InChIKey is CMPZEYNAHWGPAI-DTORHVGOSA-N. The full InChI is InChI=1S/C10H19NO3/c1-2-3-4-5-10(14)11-6-8(12)9(13)7-11/h8-9,12-13H,2-7H2,1H3/t8-,9+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one has a molecular weight of 201.27 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 79410087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).