tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate

C16H27NO3 — CID 67498983

IUPACtert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate
SMILESC=CCCC(=O)[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-6-7-11-14(18)13-10-8-9-12(2)17(13)15(19)20-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m0/s1
InChIKeyPDESNAQHLVKQCU-QWHCGFSZSA-N
MW281.40 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate

tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate (PubChem CID 67498983) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate
PubChem CID67498983
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate
SMILESC=CCCC(=O)[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-6-7-11-14(18)13-10-8-9-12(2)17(13)15(19)20-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m0/s1
InChIKeyPDESNAQHLVKQCU-QWHCGFSZSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(2-oxopent-4-enyl)piperidine-1-carboxylate
CID 54753813
tert-butyl (2R)-2-[(E)-2-oxopent-3-enyl]piperidine-1-carboxylate
CID 54753814
tert-butyl 2-[(4E,6E)-3-oxoocta-4,6-dienoyl]piperidine-1-carboxylate
CID 134918266
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
Tert-butyl 4-methylidene-2-(3-oxobutyl)piperidine-1-carboxylate
CID 164678957
(S)-1-(1-Boc-2-piperidyl)prop-2-en-1-one
CID 12191166
Tert-butyl 2-(pent-4-enoyl)pyrrolidine-1-carboxylate
CID 14011191
tert-Butyl 2-allyl-4-oxopiperidine-1-carboxylate
CID 18340820
tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 18718005
Tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 22620187
tert-butyl (2R,6S)-2-ethyl-4-oxo-6-prop-2-enylpiperidine-1-carboxylate
CID 57963491
tert-butyl (2R,6R)-2-ethenyl-6-ethyl-4-oxopiperidine-1-carboxylate
CID 57963570

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate (CID 67498983) is tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate is C=CCCC(=O)[C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate?
The InChIKey is PDESNAQHLVKQCU-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H27NO3/c1-6-7-11-14(18)13-10-8-9-12(2)17(13)15(19)20-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate?
tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2-methyl-6-pent-4-enoylpiperidine-1-carboxylate is sourced from PubChem (CID 67498983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).