tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate

C18H30N2O3 — CID 60587549

IUPACtert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESC/C=C/C=C/C(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O3/c1-6-7-8-11-16(21)20-12-9-10-15(14-20)13-19(5)17(22)23-18(2,3)4/h6-8,11,15H,9-10,12-14H2,1-5H3/b7-6+,11-8+
InChIKeyDYXJSKJRORNGHT-HRCSPUOPSA-N
MW322.45 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 60587549) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID60587549
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESC/C=C/C=C/C(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H30N2O3/c1-6-7-8-11-16(21)20-12-9-10-15(14-20)13-19(5)17(22)23-18(2,3)4/h6-8,11,15H,9-10,12-14H2,1-5H3/b7-6+,11-8+
InChIKeyDYXJSKJRORNGHT-HRCSPUOPSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate
CID 72686712
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566270
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one
CID 82234986
tert-butyl 4-[2-[(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 99792256
tert-butyl N-[[1-(2-benzoylbenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587387
tert-butyl N-[[(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52754533
tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56520190
tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
tert-butyl N-[[1-(5-ethylfuran-2-carbonyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 60587549) is tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate is C/C=C/C=C/C(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is DYXJSKJRORNGHT-HRCSPUOPSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-7-8-11-16(21)20-12-9-10-15(14-20)13-19(5)17(22)23-18(2,3)4/h6-8,11,15H,9-10,12-14H2,1-5H3/b7-6+,11-8+.
What are the key properties of tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 322.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 60587549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).