tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H31N3O2 — CID 107256820

IUPACtert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNCC2CCCNC2)CC1
InChIInChI=1S/C17H31N3O2/c1-17(2,3)22-16(21)20-9-6-14(7-10-20)11-19-13-15-5-4-8-18-12-15/h6,15,18-19H,4-5,7-13H2,1-3H3
InChIKeySADOMBMIQWYABK-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 107256820) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID107256820
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Nametert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNCC2CCCNC2)CC1
InChIInChI=1S/C17H31N3O2/c1-17(2,3)22-16(21)20-9-6-14(7-10-20)11-19-13-15-5-4-8-18-12-15/h6,15,18-19H,4-5,7-13H2,1-3H3
InChIKeySADOMBMIQWYABK-UHFFFAOYSA-N
XLogP2.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955684
tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955706
tert-butyl 4-[(oxolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954092
bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
CID 56773553
tert-butyl 4-[(piperidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241583
tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955636
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 107256820) is tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CNCC2CCCNC2)CC1.
What is the InChIKey of tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SADOMBMIQWYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-17(2,3)22-16(21)20-9-6-14(7-10-20)11-19-13-15-5-4-8-18-12-15/h6,15,18-19H,4-5,7-13H2,1-3H3.
What are the key properties of tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 107256820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).