tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate

C16H30N2O3 — CID 163847950

IUPACtert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)OCC1CCN(C)CC1
InChIInChI=1S/C16H30N2O3/c1-6-7-14(17-15(19)21-16(2,3)4)20-12-13-8-10-18(5)11-9-13/h6,13-14H,1,7-12H2,2-5H3,(H,17,19)
InChIKeyORUWQXPZTLHAEG-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate

tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate (PubChem CID 163847950) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate
PubChem CID163847950
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)OCC1CCN(C)CC1
InChIInChI=1S/C16H30N2O3/c1-6-7-14(17-15(19)21-16(2,3)4)20-12-13-8-10-18(5)11-9-13/h6,13-14H,1,7-12H2,2-5H3,(H,17,19)
InChIKeyORUWQXPZTLHAEG-UHFFFAOYSA-N
XLogP2.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methylpropyl 4-[2-[4-(but-3-enylamino)butoxy]ethyl]piperidine-1-carboxylate
CID 141050425
Tert-butyl 4-(hex-5-enoxymethyl)piperidine-1-carboxylate
CID 172576300
Tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
CID 103854393
Tert-butyl 3-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
CID 103854585
tert-butyl N-[(E)-4-[(1-methylpiperidin-4-yl)methylamino]but-2-enyl]carbamate
CID 107253209
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288
tert-butyl 4-[[[(E)-pent-3-enyl]amino]methyl]piperidine-1-carboxylate
CID 115697485
Tert-butyl 4-[(pent-4-en-2-ylamino)methyl]piperidine-1-carboxylate
CID 115697503
tert-Butyl 4-((but-3-en-1-ylamino)methyl)piperidine-1-carboxylate
CID 116032583

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate (CID 163847950) is tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate is C=CCC(NC(=O)OC(C)(C)C)OCC1CCN(C)CC1.
What is the InChIKey of tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate?
The InChIKey is ORUWQXPZTLHAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-6-7-14(17-15(19)21-16(2,3)4)20-12-13-8-10-18(5)11-9-13/h6,13-14H,1,7-12H2,2-5H3,(H,17,19).
What are the key properties of tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate?
tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate has a molecular weight of 298.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate is sourced from PubChem (CID 163847950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).