tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate

C16H27NO3 — CID 18718005

IUPACtert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
SMILESC=CC(C)C(=O)[C@@H]1CCC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-7-11(2)14(18)13-10-8-9-12(3)17(13)15(19)20-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3/t11?,12-,13+/m1/s1
InChIKeyHQEMCFCMJUAYLQ-HDYSRYHKSA-N
MW281.40 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate

tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate (PubChem CID 18718005) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
PubChem CID18718005
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
SMILESC=CC(C)C(=O)[C@@H]1CCC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-7-11(2)14(18)13-10-8-9-12(3)17(13)15(19)20-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3/t11?,12-,13+/m1/s1
InChIKeyHQEMCFCMJUAYLQ-HDYSRYHKSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.56
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 2-[[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-3-oxopiperidine-1-carboxylate
CID 164142455
tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate
CID 11045091
tert-butyl (2R)-2-(2-oxopent-4-enyl)piperidine-1-carboxylate
CID 54753813
(S)-1-(1-Boc-2-piperidyl)prop-2-en-1-one
CID 12191166
tert-butyl (2R,6S)-2-methyl-6-(2-methylbutanoyl)piperidine-1-carboxylate
CID 18718006
Tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 22620187
Tert-butyl 2-methyl-6-(2-methylbutanoyl)piperidine-1-carboxylate
CID 22620200
tert-butyl (2R,6S)-2-ethyl-4-oxo-6-prop-2-enylpiperidine-1-carboxylate
CID 57963491
Tert-butyl 2-methyl-6-pent-4-enoylpiperidine-1-carboxylate
CID 67498982
trans-N-Boc-2-methyl-6-(ethenyl propionyl)piperidine
CID 67498983
tert-butyl (6S)-2-methyl-6-(2-methylbutanoyl)piperidine-1-carboxylate
CID 70017965
Tert-butyl 2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265373

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate (CID 18718005) is tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate is C=CC(C)C(=O)[C@@H]1CCC[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate?
The InChIKey is HQEMCFCMJUAYLQ-HDYSRYHKSA-N. The full InChI is InChI=1S/C16H27NO3/c1-7-11(2)14(18)13-10-8-9-12(3)17(13)15(19)20-16(4,5)6/h7,11-13H,1,8-10H2,2-6H3/t11?,12-,13+/m1/s1.
What are the key properties of tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate?
tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate is sourced from PubChem (CID 18718005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).