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

C18H33N3O2 — CID 104955636

IUPACtert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CCN1C
InChIInChI=1S/C18H33N3O2/c1-14-12-16(8-9-20(14)5)19-13-15-6-10-21(11-7-15)17(22)23-18(2,3)4/h6,14,16,19H,7-13H2,1-5H3
InChIKeyQEPRSXNKBZYTJX-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.63
Rot. Bonds3

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

tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104955636) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104955636
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nametert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CCN1C
InChIInChI=1S/C18H33N3O2/c1-14-12-16(8-9-20(14)5)19-13-15-6-10-21(11-7-15)17(22)23-18(2,3)4/h6,14,16,19H,7-13H2,1-5H3
InChIKeyQEPRSXNKBZYTJX-UHFFFAOYSA-N
XLogP2.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
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-[(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
tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955684
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
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-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
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 (1S,5R)-3-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 124778533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104955636) is tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CCN1C.
What is the InChIKey of tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QEPRSXNKBZYTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-14-12-16(8-9-20(14)5)19-13-15-6-10-21(11-7-15)17(22)23-18(2,3)4/h6,14,16,19H,7-13H2,1-5H3.
What are the key properties of tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104955636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).