tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate

C18H32N2O4 — CID 126455006

IUPACtert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
SMILESCCC(=CC(=O)N1CCC(O)(CNC(=O)OC(C)(C)C)CC1)CC
InChIInChI=1S/C18H32N2O4/c1-6-14(7-2)12-15(21)20-10-8-18(23,9-11-20)13-19-16(22)24-17(3,4)5/h12,23H,6-11,13H2,1-5H3,(H,19,22)
InChIKeyMWVDXCAYOUBYHI-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate (PubChem CID 126455006) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
PubChem CID126455006
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Nametert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
SMILESCCC(=CC(=O)N1CCC(O)(CNC(=O)OC(C)(C)C)CC1)CC
InChIInChI=1S/C18H32N2O4/c1-6-14(7-2)12-15(21)20-10-8-18(23,9-11-20)13-19-16(22)24-17(3,4)5/h12,23H,6-11,13H2,1-5H3,(H,19,22)
InChIKeyMWVDXCAYOUBYHI-UHFFFAOYSA-N
XLogP2.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-4-(propylaminomethyl)piperidine-1-carboxylate
CID 90021748
tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 145418548
tert-butyl N-[[1-hydroxy-4-(methylamino)-4-sulfamoylcyclohexyl]methyl]carbamate
CID 163947418
tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847200
tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
CID 171397407
1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinatoamino)cyclohexane
CID 153295983
tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918938
tert-butyl 4-hydroxy-4-[(2-methylpropylamino)methyl]piperidine-1-carboxylate
CID 54250356
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
CID 108916112
1-hydroxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(sulfinoamino)cyclohexane
CID 153295984
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate (CID 126455006) is tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate is CCC(=CC(=O)N1CCC(O)(CNC(=O)OC(C)(C)C)CC1)CC.
What is the InChIKey of tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate?
The InChIKey is MWVDXCAYOUBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-6-14(7-2)12-15(21)20-10-8-18(23,9-11-20)13-19-16(22)24-17(3,4)5/h12,23H,6-11,13H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate has a molecular weight of 340.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-ethylpent-2-enoyl)-4-hydroxypiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 126455006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).