tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate

C17H28N4O2 — CID 107095533

IUPACtert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate
SMILESC=Cn1cc(CNC2(C)CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C17H28N4O2/c1-6-21-13-14(12-19-21)11-18-17(5)7-9-20(10-8-17)15(22)23-16(2,3)4/h6,12-13,18H,1,7-11H2,2-5H3
InChIKeyWLKONYZRWYWVBT-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate (PubChem CID 107095533) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate
PubChem CID107095533
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate
SMILESC=Cn1cc(CNC2(C)CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C17H28N4O2/c1-6-21-13-14(12-19-21)11-18-17(5)7-9-20(10-8-17)15(22)23-16(2,3)4/h6,12-13,18H,1,7-11H2,2-5H3
InChIKeyWLKONYZRWYWVBT-UHFFFAOYSA-N
XLogP2.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 107094817
tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate
CID 104956392
tert-butyl 4-methyl-4-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104956417
tert-butyl 4-methyl-4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 104956422
tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095221
tert-butyl 4-methyl-4-(pyrimidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107254388
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
tert-butyl N-[2-cyclopropyl-2-[(1-ethenylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 107094759
tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate
CID 107094696
tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate
CID 107254416
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl 4-ethyl-4-[(1-methylpyrazol-4-yl)methoxy]piperidine-1-carboxylate
CID 103916056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate (CID 107095533) is tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate is C=Cn1cc(CNC2(C)CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate?
The InChIKey is WLKONYZRWYWVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-6-21-13-14(12-19-21)11-18-17(5)7-9-20(10-8-17)15(22)23-16(2,3)4/h6,12-13,18H,1,7-11H2,2-5H3.
What are the key properties of tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107095533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).