tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate

C17H28N4O2 — CID 107095221

IUPACtert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
SMILESC=Cn1cc(CNC2CCN(C(=O)OC(C)(C)C)C(C)C2)cn1
InChIInChI=1S/C17H28N4O2/c1-6-20-12-14(11-19-20)10-18-15-7-8-21(13(2)9-15)16(22)23-17(3,4)5/h6,11-13,15,18H,1,7-10H2,2-5H3
InChIKeyPNFZUUBNMVJABM-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate (PubChem CID 107095221) 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]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
PubChem CID107095221
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
SMILESC=Cn1cc(CNC2CCN(C(=O)OC(C)(C)C)C(C)C2)cn1
InChIInChI=1S/C17H28N4O2/c1-6-20-12-14(11-19-20)10-18-15-7-8-21(13(2)9-15)16(22)23-17(3,4)5/h6,11-13,15,18H,1,7-10H2,2-5H3
InChIKeyPNFZUUBNMVJABM-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 2-methyl-4-(1H-pyrazol-4-ylmethylamino)piperidine-1-carboxylate
CID 166514038
tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095257
1-tert-butyl-N-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-amine
CID 106936555
tert-butyl 4-[(3-ethylimidazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107255150
tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
CID 107095292
tert-butyl 4-(1H-imidazol-2-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107095228
tert-butyl (4S)-3-[(1-ethenylpyrazol-4-yl)methylamino]-4-methoxypyrrolidine-1-carboxylate
CID 107094817
N-[(1-ethenylpyrazol-4-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 106936939
tert-butyl N-[2-cyclopropyl-2-[(1-ethenylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 107094759
tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107166945
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107255197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate (CID 107095221) is tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate is C=Cn1cc(CNC2CCN(C(=O)OC(C)(C)C)C(C)C2)cn1.
What is the InChIKey of tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The InChIKey is PNFZUUBNMVJABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-6-20-12-14(11-19-20)10-18-15-7-8-21(13(2)9-15)16(22)23-17(3,4)5/h6,11-13,15,18H,1,7-10H2,2-5H3.
What are the key properties of tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-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]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107095221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).