tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate

C18H30N2O3 — CID 72686712

IUPACtert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate
SMILESCC=CC=CC(=O)N1CCC(CN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-6-7-8-9-16(21)20-12-10-15(11-13-20)14-19(5)17(22)23-18(2,3)4/h6-9,15H,10-14H2,1-5H3
InChIKeyADBYPXUTUDVMMK-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate

tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate (PubChem CID 72686712) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate
PubChem CID72686712
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate
SMILESCC=CC=CC(=O)N1CCC(CN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-6-7-8-9-16(21)20-12-10-15(11-13-20)14-19(5)17(22)23-18(2,3)4/h6-9,15H,10-14H2,1-5H3
InChIKeyADBYPXUTUDVMMK-UHFFFAOYSA-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-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587549
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate
CID 72686727
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 66566264
tert-butyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553688
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
1-[4-(2-hydroxyethoxy)piperidin-1-yl]hexa-2,4-dien-1-one
CID 113341478
tert-butyl 3-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66563919
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566406
(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one
CID 81469862
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 4-(3,3-dibromoprop-2-enyl)piperidine-1-carboxylate
CID 15503387

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate (CID 72686712) is tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate is CC=CC=CC(=O)N1CCC(CN(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate?
The InChIKey is ADBYPXUTUDVMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-7-8-9-16(21)20-12-10-15(11-13-20)14-19(5)17(22)23-18(2,3)4/h6-9,15H,10-14H2,1-5H3.
What are the key properties of tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-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-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 72686712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).