1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one

C21H41NO3 — CID 170241396

IUPAC1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CC(O)C[C@H]1CO
InChIInChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-17-20(24)16-19(22)18-23/h19-20,23-24H,2-18H2,1H3/t19-,20?/m0/s1
InChIKeyUUJDNKZZCKPNGR-XJDOXCRVSA-N
MW355.56 g/mol
LogP4.42
Rot. Bonds15

About 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one

1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one (PubChem CID 170241396) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
PubChem CID170241396
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CC(O)C[C@H]1CO
InChIInChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-17-20(24)16-19(22)18-23/h19-20,23-24H,2-18H2,1H3/t19-,20?/m0/s1
InChIKeyUUJDNKZZCKPNGR-XJDOXCRVSA-N
XLogP4.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.42
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-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 126580608
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
CID 155003231
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
methyl 10-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-10-oxodecanoate
CID 176754655
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 153349275
1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 166590663
[6-[(2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]urea
CID 121419437
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one
CID 58468395
(2S,4R)-4-hydroxy-1-octadecanoylpyrrolidine-2-carboxylic acid;methanol
CID 175485111

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The IUPAC name of 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one (CID 170241396) is 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one.
What is the SMILES notation for 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The canonical SMILES for 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1CC(O)C[C@H]1CO.
What is the InChIKey of 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The InChIKey is UUJDNKZZCKPNGR-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-17-20(24)16-19(22)18-23/h19-20,23-24H,2-18H2,1H3/t19-,20?/m0/s1.
What are the key properties of 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one has a molecular weight of 355.56 g/mol, XLogP of 4.42, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one is sourced from PubChem (CID 170241396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).