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

C15H28N2O4 — CID 107256860

IUPACtert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(CNCC1=CCN(C(=O)OC(C)(C)C)CC1)OC
InChIInChI=1S/C15H28N2O4/c1-15(2,3)21-14(18)17-8-6-12(7-9-17)10-16-11-13(19-4)20-5/h6,13,16H,7-11H2,1-5H3
InChIKeyLJPSCRYMMXNLLY-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.76
Rot. Bonds6

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

tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 107256860) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID107256860
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nametert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(CNCC1=CCN(C(=O)OC(C)(C)C)CC1)OC
InChIInChI=1S/C15H28N2O4/c1-15(2,3)21-14(18)17-8-6-12(7-9-17)10-16-11-13(19-4)20-5/h6,13,16H,7-11H2,1-5H3
InChIKeyLJPSCRYMMXNLLY-UHFFFAOYSA-N
XLogP1.76
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
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-[(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-[[(1-ethylpyrazol-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954192
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256820
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-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102976986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 107256860) is tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(CNCC1=CCN(C(=O)OC(C)(C)C)CC1)OC.
What is the InChIKey of tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LJPSCRYMMXNLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-15(2,3)21-14(18)17-8-6-12(7-9-17)10-16-11-13(19-4)20-5/h6,13,16H,7-11H2,1-5H3.
What are the key properties of tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 107256860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).