[(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate

C32H51NO5 — CID 24866087

IUPAC[(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)N1C(=O)c1ccccc1
InChIInChI=1S/C32H51NO5/c1-25(34)19-15-12-10-8-6-7-9-11-13-18-22-28-23-24-29(37-31(36)38-32(3,4)5)26(2)33(28)30(35)27-20-16-14-17-21-27/h14,16-17,20-21,26,28-29H,6-13,15,18-19,22-24H2,1-5H3/t26-,28+,29-/m1/s1
InChIKeyIMVZSUXDXLTMEX-XNFLFYSQSA-N
MW529.76 g/mol
LogP8.27
Rot. Bonds15

About [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate

[(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate (PubChem CID 24866087) has the molecular formula C32H51NO5 and a molecular weight of 529.76 g/mol. Its IUPAC name is [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate
PubChem CID24866087
Molecular FormulaC32H51NO5
Molecular Weight529.76 g/mol
Exact Mass529.38
IUPAC Name[(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate
SMILESCC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)N1C(=O)c1ccccc1
InChIInChI=1S/C32H51NO5/c1-25(34)19-15-12-10-8-6-7-9-11-13-18-22-28-23-24-29(37-31(36)38-32(3,4)5)26(2)33(28)30(35)27-20-16-14-17-21-27/h14,16-17,20-21,26,28-29H,6-13,15,18-19,22-24H2,1-5H3/t26-,28+,29-/m1/s1
InChIKeyIMVZSUXDXLTMEX-XNFLFYSQSA-N
XLogP8.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.76
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate?
The IUPAC name of [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate (CID 24866087) is [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate.
What is the SMILES notation for [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate?
The canonical SMILES for [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate is CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)N1C(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate?
The InChIKey is IMVZSUXDXLTMEX-XNFLFYSQSA-N. The full InChI is InChI=1S/C32H51NO5/c1-25(34)19-15-12-10-8-6-7-9-11-13-18-22-28-23-24-29(37-31(36)38-32(3,4)5)26(2)33(28)30(35)27-20-16-14-17-21-27/h14,16-17,20-21,26,28-29H,6-13,15,18-19,22-24H2,1-5H3/t26-,28+,29-/m1/s1.
What are the key properties of [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate?
[(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate has a molecular weight of 529.76 g/mol, XLogP of 8.27, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] tert-butyl carbonate is sourced from PubChem (CID 24866087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).