[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate

C37H67NO8 — CID 11952249

IUPAC[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate
SMILESCCCCCCCCCCCCCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC
InChIInChI=1S/C37H67NO8/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-27-38-28-31(44-33(40)24-8-3)37(46-35(42)26-10-5)36(45-34(41)25-9-4)30(38)29-43-32(39)23-7-2/h30-31,36-37H,6-29H2,1-5H3/t30-,31+,36-,37-/m1/s1
InChIKeyASXFRHYYBVYFGI-JZUMBBFCSA-N
MW653.94 g/mol
LogP8.24
Rot. Bonds27

About [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate

[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate (PubChem CID 11952249) has the molecular formula C37H67NO8 and a molecular weight of 653.94 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate
PubChem CID11952249
Molecular FormulaC37H67NO8
Molecular Weight653.94 g/mol
Exact Mass653.49
IUPAC Name[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate
SMILESCCCCCCCCCCCCCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC
InChIInChI=1S/C37H67NO8/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-27-38-28-31(44-33(40)24-8-3)37(46-35(42)26-10-5)36(45-34(41)25-9-4)30(38)29-43-32(39)23-7-2/h30-31,36-37H,6-29H2,1-5H3/t30-,31+,36-,37-/m1/s1
InChIKeyASXFRHYYBVYFGI-JZUMBBFCSA-N
XLogP8.24
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.94
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-octylpiperidin-2-yl]methyl butanoate
CID 11952074
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate
CID 11949941
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate
CID 139833602
[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 151310518
pentadecyl butanoate
CID 560582
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
1,2-di(tetradecyl)pyrrolidine-3,4-dicarboxamide
CID 175161181
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
butane;dodecyl butanoate
CID 91569021

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate (CID 11952249) is [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate is CCCCCCCCCCCCCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate?
The InChIKey is ASXFRHYYBVYFGI-JZUMBBFCSA-N. The full InChI is InChI=1S/C37H67NO8/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-27-38-28-31(44-33(40)24-8-3)37(46-35(42)26-10-5)36(45-34(41)25-9-4)30(38)29-43-32(39)23-7-2/h30-31,36-37H,6-29H2,1-5H3/t30-,31+,36-,37-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate?
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate has a molecular weight of 653.94 g/mol, XLogP of 8.24, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-pentadecylpiperidin-2-yl]methyl butanoate is sourced from PubChem (CID 11952249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).