tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate

C18H30N2O3 — CID 145418548

IUPACtert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
SMILESC=C/C=C(\C=C)CN1CCC(O)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-6-8-15(7-2)13-20-11-9-18(22,10-12-20)14-19-16(21)23-17(3,4)5/h6-8,22H,1-2,9-14H2,3-5H3,(H,19,21)/b15-8+
InChIKeyLDBIGWVMOLVXEQ-OVCLIPMQSA-N
MW322.45 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate (PubChem CID 145418548) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
PubChem CID145418548
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
SMILESC=C/C=C(\C=C)CN1CCC(O)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-6-8-15(7-2)13-20-11-9-18(22,10-12-20)14-19-16(21)23-17(3,4)5/h6-8,22H,1-2,9-14H2,3-5H3,(H,19,21)/b15-8+
InChIKeyLDBIGWVMOLVXEQ-OVCLIPMQSA-N
XLogP2.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate;ethane
CID 177159912
tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 126455006
1-[(E)-2-ethenylbut-2-enyl]-4-(methylaminomethyl)piperidin-4-ol
CID 145044372
(2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal
CID 155239650
tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
CID 171397407
tert-butyl N-[(4-fluoro-1-methylpiperidin-4-yl)methyl]carbamate
CID 140958930
2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
CID 170976425
methyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate
CID 154661224
2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]acetamide
CID 142018553
tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate
CID 163947418
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane
CID 153295983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate (CID 145418548) is tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate is C=C/C=C(\C=C)CN1CCC(O)(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate?
The InChIKey is LDBIGWVMOLVXEQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-8-15(7-2)13-20-11-9-18(22,10-12-20)14-19-16(21)23-17(3,4)5/h6-8,22H,1-2,9-14H2,3-5H3,(H,19,21)/b15-8+.
What are the key properties of tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 145418548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).