[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate

C29H55NO4 — CID 68768205

IUPAC[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N1CCC[C@H]1CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C29H55NO4/c1-3-5-7-9-11-12-14-15-17-21-27(24-28(32)30-23-19-20-26(30)25-31)34-29(33)22-18-16-13-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3/t26-,27+/m0/s1
InChIKeyVRWPNKMUOXXKLR-RRPNLBNLSA-N
MW481.76 g/mol
LogP7.33
Rot. Bonds22

About [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate

[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate (PubChem CID 68768205) has the molecular formula C29H55NO4 and a molecular weight of 481.76 g/mol. Its IUPAC name is [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate.

Molecular Properties

Compound Name[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate
PubChem CID68768205
Molecular FormulaC29H55NO4
Molecular Weight481.76 g/mol
Exact Mass481.41
IUPAC Name[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N1CCC[C@H]1CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C29H55NO4/c1-3-5-7-9-11-12-14-15-17-21-27(24-28(32)30-23-19-20-26(30)25-31)34-29(33)22-18-16-13-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3/t26-,27+/m0/s1
InChIKeyVRWPNKMUOXXKLR-RRPNLBNLSA-N
XLogP7.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dipalmitoyl hydroxyproline
CID 170556
7-[2-(3-Hydroxyoctyl)-5-oxopyrrolidin-1-YL]heptanoic acid
CID 44269516
Tumonoic Acid F
CID 25058103
7-[(S)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269486
Cetylhydroxyproline palmitamide
CID 71587803
Potassium Behenoyl Hydroxyproline
CID 71587936
7-[(R)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269464
(2S)-1-[(2S,3S,4S)-3-acetyloxy-2,4-dimethyldodecanoyl]pyrrolidine-2-carboxylic acid
CID 162910278
Hydroxyproline palmitamide
CID 14993929
(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid
CID 25111591
N-stearoyl-hydroxyproline
CID 140326417
1-Hexadecanoyl-4-hexadecanoyloxypyrrolidine-2-carboxylic acid
CID 3030783

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate?
The IUPAC name of [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate (CID 68768205) is [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate.
What is the SMILES notation for [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate?
The canonical SMILES for [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate is CCCCCCCCCCC[C@H](CC(=O)N1CCC[C@H]1CO)OC(=O)CCCCCCCCC.
What is the InChIKey of [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate?
The InChIKey is VRWPNKMUOXXKLR-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H55NO4/c1-3-5-7-9-11-12-14-15-17-21-27(24-28(32)30-23-19-20-26(30)25-31)34-29(33)22-18-16-13-10-8-6-4-2/h26-27,31H,3-25H2,1-2H3/t26-,27+/m0/s1.
What are the key properties of [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate?
[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate has a molecular weight of 481.76 g/mol, XLogP of 7.33, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] decanoate is sourced from PubChem (CID 68768205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).