tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate

C24H45NO3 — CID 10971296

IUPACtert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
SMILESC=C[C@@H]1[C@@H](O)CC[C@@H](CCCCCCCCCCCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO3/c1-6-8-9-10-11-12-13-14-15-16-17-20-18-19-22(26)21(7-2)25(20)23(27)28-24(3,4)5/h7,20-22,26H,2,6,8-19H2,1,3-5H3/t20-,21-,22+/m1/s1
InChIKeyWBHHHJFILDEJQR-VSKRKVRLSA-N
MW395.63 g/mol
LogP6.61
Rot. Bonds12

About tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate

tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate (PubChem CID 10971296) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
PubChem CID10971296
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Nametert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
SMILESC=C[C@@H]1[C@@H](O)CC[C@@H](CCCCCCCCCCCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO3/c1-6-8-9-10-11-12-13-14-15-16-17-20-18-19-22(26)21(7-2)25(20)23(27)28-24(3,4)5/h7,20-22,26H,2,6,8-19H2,1,3-5H3/t20-,21-,22+/m1/s1
InChIKeyWBHHHJFILDEJQR-VSKRKVRLSA-N
XLogP6.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate (CID 10971296) is tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate is C=C[C@@H]1[C@@H](O)CC[C@@H](CCCCCCCCCCCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate?
The InChIKey is WBHHHJFILDEJQR-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H45NO3/c1-6-8-9-10-11-12-13-14-15-16-17-20-18-19-22(26)21(7-2)25(20)23(27)28-24(3,4)5/h7,20-22,26H,2,6,8-19H2,1,3-5H3/t20-,21-,22+/m1/s1.
What are the key properties of tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate?
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate has a molecular weight of 395.63 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 10971296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).