(3S,4S)-1-hexadecylpyrrolidine-3,4-diol

C20H41NO2 — CID 129411144

IUPAC(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
SMILESCCCCCCCCCCCCCCCCN1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19(22)20(23)18-21/h19-20,22-23H,2-18H2,1H3/t19-,20-/m0/s1
InChIKeyWPCDGAGJIYCFHC-PMACEKPBSA-N
MW327.55 g/mol
LogP4.51
Rot. Bonds15

About (3S,4S)-1-hexadecylpyrrolidine-3,4-diol

(3S,4S)-1-hexadecylpyrrolidine-3,4-diol (PubChem CID 129411144) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is (3S,4S)-1-hexadecylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
PubChem CID129411144
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
SMILESCCCCCCCCCCCCCCCCN1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19(22)20(23)18-21/h19-20,22-23H,2-18H2,1H3/t19-,20-/m0/s1
InChIKeyWPCDGAGJIYCFHC-PMACEKPBSA-N
XLogP4.51
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 54.51
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-pentylpiperidine-3,4-diol
CID 69410100
N-(1-hexyl-4,5-dihydroxypiperidin-3-yl)acetamide
CID 90002769
N-[(3S,4R,5R)-1-hexyl-4,5-dihydroxypiperidin-3-yl]acetamide
CID 73387339
N-[(3S,4R,5R)-4,5-dihydroxy-1-nonylpiperidin-3-yl]acetamide
CID 67341601
1-octylpiperidin-4-ol
CID 62022103
1-(2-propoxyethyl)pyrrolidine-3,4-diol
CID 106671973
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
3-tert-butyl-1-heptylazetidine
CID 157310046
2,6-dimethyl-4-tritriacontylmorpholine
CID 150123657
3-ethyl-1-heptylpiperidin-4-ol
CID 114510902
(3R,4S)-1-(4-methylpentyl)pyrrolidine-3,4-diol
CID 83160990
1-octylaziridine
CID 544653

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-hexadecylpyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-hexadecylpyrrolidine-3,4-diol (CID 129411144) is (3S,4S)-1-hexadecylpyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-hexadecylpyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-hexadecylpyrrolidine-3,4-diol is CCCCCCCCCCCCCCCCN1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-1-hexadecylpyrrolidine-3,4-diol?
The InChIKey is WPCDGAGJIYCFHC-PMACEKPBSA-N. The full InChI is InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19(22)20(23)18-21/h19-20,22-23H,2-18H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-1-hexadecylpyrrolidine-3,4-diol?
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol has a molecular weight of 327.55 g/mol, XLogP of 4.51, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-hexadecylpyrrolidine-3,4-diol is sourced from PubChem (CID 129411144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).