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

C25H47NO4 — CID 11669814

IUPACtert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate
SMILESCC(=O)CCCCCCCCCCCCC1CC[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)N1
InChIInChI=1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(21(2)26-22)29-24(28)30-25(3,4)5/h21-23,26H,6-19H2,1-5H3/t21-,22?,23-/m1/s1
InChIKeyHGUBSUVMPCCXIF-OJVMETQDSA-N
MW425.65 g/mol
LogP6.72
Rot. Bonds14

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

tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate (PubChem CID 11669814) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate
PubChem CID11669814
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Nametert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate
SMILESCC(=O)CCCCCCCCCCCCC1CC[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)N1
InChIInChI=1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(21(2)26-22)29-24(28)30-25(3,4)5/h21-23,26H,6-19H2,1-5H3/t21-,22?,23-/m1/s1
InChIKeyHGUBSUVMPCCXIF-OJVMETQDSA-N
XLogP6.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
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 tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate?
The IUPAC name of tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate (CID 11669814) is tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate?
The canonical SMILES for tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate is CC(=O)CCCCCCCCCCCCC1CC[C@@H](OC(=O)OC(C)(C)C)[C@@H](C)N1.
What is the InChIKey of tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate?
The InChIKey is HGUBSUVMPCCXIF-OJVMETQDSA-N. The full InChI is InChI=1S/C25H47NO4/c1-20(27)16-14-12-10-8-6-7-9-11-13-15-17-22-18-19-23(21(2)26-22)29-24(28)30-25(3,4)5/h21-23,26H,6-19H2,1-5H3/t21-,22?,23-/m1/s1.
What are the key properties of tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate?
tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate has a molecular weight of 425.65 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2R,3R)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] carbonate is sourced from PubChem (CID 11669814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).