tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate

C23H45NO3 — CID 11326571

IUPACtert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate
SMILESCCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO3/c1-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25)19(2)24(20)22(26)27-23(3,4)5/h19-21,25H,6-18H2,1-5H3/t19-,20+,21-/m1/s1
InChIKeyKHTXZXYOZUPDDI-QHAWAJNXSA-N
MW383.62 g/mol
LogP6.45
Rot. Bonds11

About tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate

tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate (PubChem CID 11326571) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate
PubChem CID11326571
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Nametert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate
SMILESCCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO3/c1-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25)19(2)24(20)22(26)27-23(3,4)5/h19-21,25H,6-18H2,1-5H3/t19-,20+,21-/m1/s1
InChIKeyKHTXZXYOZUPDDI-QHAWAJNXSA-N
XLogP6.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate
CID 11140102
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-methyl-5-propylpyrrolidine-1-carboxylate;carbon dioxide
CID 165081876
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate (CID 11326571) is tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate is CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate?
The InChIKey is KHTXZXYOZUPDDI-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H45NO3/c1-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(25)19(2)24(20)22(26)27-23(3,4)5/h19-21,25H,6-18H2,1-5H3/t19-,20+,21-/m1/s1.
What are the key properties of tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate has a molecular weight of 383.62 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11326571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).