tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C11H20N2O2 — CID 67373714

IUPACtert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CN)CC1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4H,5-8,12H2,1-3H3
InChIKeyJUNBPSANVJHLJD-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.51
Rot. Bonds1

About tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67373714) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67373714
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CN)CC1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4H,5-8,12H2,1-3H3
InChIKeyJUNBPSANVJHLJD-UHFFFAOYSA-N
XLogP1.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 22961112
tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
Tert-butyl 3-methylidene-2,6-dihydropyridine-1-carboxylate
CID 68076879
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 68306290
tert-Butyl 4-cyano-3,6-dihydropyridine-1(2H)-carboxylate
CID 68431027
4-vinyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 69069403
1,1-Dimethylethyl 2,3,6,7-tetrahydro-4-methyl-1H-azepine-1-carboxylate
CID 90295943
Tert-butyl 4,5-dimethyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 101496402
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607
1-Boc-4-fluoro-1,2,3,6-tetrahydropyridine
CID 21192577
tert-butyl 4-(Trifluoromethyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 53880226
tert-butyl 5-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67373714) is tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CN)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JUNBPSANVJHLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4H,5-8,12H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67373714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).