tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate

C24H45NO2 — CID 24774507

IUPACtert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCC/C=C/[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO2/c1-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21(2)25(22)23(26)27-24(3,4)5/h16,19,21-22H,6-15,17-18,20H2,1-5H3/b19-16+/t21-,22-/m0/s1
InChIKeyNAEYVCREKTZWJZ-MRTXAKHJSA-N
MW379.63 g/mol
LogP7.64
Rot. Bonds11

About tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate

tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate (PubChem CID 24774507) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate
PubChem CID24774507
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Nametert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCC/C=C/[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO2/c1-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21(2)25(22)23(26)27-24(3,4)5/h16,19,21-22H,6-15,17-18,20H2,1-5H3/b19-16+/t21-,22-/m0/s1
InChIKeyNAEYVCREKTZWJZ-MRTXAKHJSA-N
XLogP7.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522
2-non-1-enylcyclopropane-1-carboxylic acid
CID 57032997
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate
CID 154077880
tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11326571
tert-butyl (6S)-2-methyl-6-(4-methylpentyl)piperidine-1-carboxylate
CID 70015662

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate (CID 24774507) is tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate is CCCCCCCCCCC/C=C/[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate?
The InChIKey is NAEYVCREKTZWJZ-MRTXAKHJSA-N. The full InChI is InChI=1S/C24H45NO2/c1-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21(2)25(22)23(26)27-24(3,4)5/h16,19,21-22H,6-15,17-18,20H2,1-5H3/b19-16+/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate?
tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate has a molecular weight of 379.63 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 24774507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).