(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol

C16H33NO3 — CID 53316565

IUPAC(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol
SMILESCCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-13-15(19)16(20)14(12-18)17-13/h13-20H,2-12H2,1H3/t13-,14-,15-,16-/m0/s1
InChIKeyZFHPRXXBOYYMCJ-VGWMRTNUSA-N
MW287.44 g/mol
LogP1.96
Rot. Bonds11

About (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol (PubChem CID 53316565) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol
PubChem CID53316565
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol
SMILESCCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-13-15(19)16(20)14(12-18)17-13/h13-20H,2-12H2,1H3/t13-,14-,15-,16-/m0/s1
InChIKeyZFHPRXXBOYYMCJ-VGWMRTNUSA-N
XLogP1.96
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-5-hexylpyrrolidine-2,3,4-triol
CID 52939397
(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol
CID 161473437
8-[(2R,3R)-3-octylaziridin-2-yl]octan-1-ol
CID 98525976
(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
(2S,3S,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 131170181
N-[(3S,4R,5R,6R)-2-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 22867730
2-(8-methylnon-8-enyl)-3-octylaziridine
CID 169210996
(2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol
CID 10471791
6-heptyl-5-(hydroxymethyl)piperidine-3,4-diol
CID 72785115
(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol
CID 122657807
(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485924
(2S,3R,4R,6R)-2-(hydroxymethyl)-6-[(2R)-2-hydroxytridecyl]piperidine-3,4-diol
CID 71698149

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol (CID 53316565) is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol is CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol?
The InChIKey is ZFHPRXXBOYYMCJ-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-13-15(19)16(20)14(12-18)17-13/h13-20H,2-12H2,1H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol has a molecular weight of 287.44 g/mol, XLogP of 1.96, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol is sourced from PubChem (CID 53316565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).