tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H28N4O2 — CID 104954192

IUPACtert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCn1cc(CNCC2=CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C17H28N4O2/c1-5-21-13-15(12-19-21)11-18-10-14-6-8-20(9-7-14)16(22)23-17(2,3)4/h6,12-13,18H,5,7-11H2,1-4H3
InChIKeyVOIOZBDJEMHDEU-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104954192) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104954192
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCn1cc(CNCC2=CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C17H28N4O2/c1-5-21-13-15(12-19-21)11-18-10-14-6-8-20(9-7-14)16(22)23-17(2,3)4/h6,12-13,18H,5,7-11H2,1-4H3
InChIKeyVOIOZBDJEMHDEU-UHFFFAOYSA-N
XLogP2.56
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 103578832
tert-butyl 4-[[(3-methylthiophen-2-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954167
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256820
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[(1-pyridin-3-ylethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104952433
2-methylbutan-2-yloxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]borinic acid
CID 142368369
tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104954192) is tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCn1cc(CNCC2=CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VOIOZBDJEMHDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-5-21-13-15(12-19-21)11-18-10-14-6-8-20(9-7-14)16(22)23-17(2,3)4/h6,12-13,18H,5,7-11H2,1-4H3.
What are the key properties of tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104954192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).