(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol

C21H43NO2 — CID 156737514

IUPAC(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESCCCCCCCCCCCCCCCCN1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-21(24)17-20(22)19-23/h20-21,23-24H,2-19H2,1H3/t20-,21+/m0/s1
InChIKeyPIPLXBFMNZXKDO-LEWJYISDSA-N
MW341.58 g/mol
LogP4.90
Rot. Bonds16

About (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol

(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 156737514) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID156737514
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESCCCCCCCCCCCCCCCCN1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-21(24)17-20(22)19-23/h20-21,23-24H,2-19H2,1H3/t20-,21+/m0/s1
InChIKeyPIPLXBFMNZXKDO-LEWJYISDSA-N
XLogP4.90
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 54.90
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-dodecylaziridin-2-yl)methanol
CID 87744504
2-(hydroxymethyl)-1-nonylpiperidin-4-ol
CID 126625553
(3R,5R)-1,5-dibutylpyrrolidin-3-ol
CID 99995389
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexyl]acetamide
CID 157463961
N-[5-(hydroxymethyl)-1-nonylpyrrolidin-3-yl]acetamide
CID 77270059
(3S,5R)-1-butyl-5-(2-methylpropyl)pyrrolidin-3-ol
CID 124744564
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
5-ethyl-1-propylpyrrolidin-3-ol
CID 102568661
(3S,5S)-5-butyl-1-(2-fluoroethyl)pyrrolidin-3-ol
CID 99995475
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
3-[(4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 69419168
3-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 68644224

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol (CID 156737514) is (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol is CCCCCCCCCCCCCCCCN1C[C@H](O)C[C@H]1CO.
What is the InChIKey of (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is PIPLXBFMNZXKDO-LEWJYISDSA-N. The full InChI is InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-21(24)17-20(22)19-23/h20-21,23-24H,2-19H2,1H3/t20-,21+/m0/s1.
What are the key properties of (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol?
(3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 341.58 g/mol, XLogP of 4.90, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-hexadecyl-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 156737514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).