[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate

C32H57NO8 — CID 11949941

IUPAC[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)CN1CCCCCCCC(C)C
InChIInChI=1S/C32H57NO8/c1-7-16-27(34)38-23-25-31(40-29(36)18-9-3)32(41-30(37)19-10-4)26(39-28(35)17-8-2)22-33(25)21-15-13-11-12-14-20-24(5)6/h24-26,31-32H,7-23H2,1-6H3/t25-,26+,31-,32-/m1/s1
InChIKeyJECGKSGOFCJLGL-CRJTYWNXSA-N
MW583.81 g/mol
LogP6.15
Rot. Bonds21

About [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate

[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate (PubChem CID 11949941) has the molecular formula C32H57NO8 and a molecular weight of 583.81 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate
PubChem CID11949941
Molecular FormulaC32H57NO8
Molecular Weight583.81 g/mol
Exact Mass583.41
IUPAC Name[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)CN1CCCCCCCC(C)C
InChIInChI=1S/C32H57NO8/c1-7-16-27(34)38-23-25-31(40-29(36)18-9-3)32(41-30(37)19-10-4)26(39-28(35)17-8-2)22-33(25)21-15-13-11-12-14-20-24(5)6/h24-26,31-32H,7-23H2,1-6H3/t25-,26+,31-,32-/m1/s1
InChIKeyJECGKSGOFCJLGL-CRJTYWNXSA-N
XLogP6.15
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 56.15
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-(8-methylnonyl)piperidin-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
2,7-dimethyloctyl butanoate
CID 3024201
propyl 10-methylundecanoate
CID 138489997
ethyl 17-methyloctadecanoate
CID 122524767
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-deuteriopiperidin-2-yl]methyl butanoate
CID 139833602
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
butyl 10-methylundecanoate
CID 123469590
16-methylheptadecyl pentanoate
CID 54533139
butyl 15-methylhexadecanoate
CID 91692813
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate (CID 11949941) is [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate is CCCC(=O)OC[C@@H]1[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)CN1CCCCCCCC(C)C.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate?
The InChIKey is JECGKSGOFCJLGL-CRJTYWNXSA-N. The full InChI is InChI=1S/C32H57NO8/c1-7-16-27(34)38-23-25-31(40-29(36)18-9-3)32(41-30(37)19-10-4)26(39-28(35)17-8-2)22-33(25)21-15-13-11-12-14-20-24(5)6/h24-26,31-32H,7-23H2,1-6H3/t25-,26+,31-,32-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate?
[(2R,3R,4R,5S)-3,4,5-tri(butanoyloxy)-1-(8-methylnonyl)piperidin-2-yl]methyl butanoate has a molecular weight of 583.81 g/mol, XLogP of 6.15, 21 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-(8-methylnonyl)piperidin-2-yl]methyl butanoate is sourced from PubChem (CID 11949941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).