tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C12H22N2O2 — CID 117205667

IUPACtert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(CCN)C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h5H,4,6-9,13H2,1-3H3
InChIKeySCKRJNKJMITEFS-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 117205667) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID117205667
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(CCN)C1
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h5H,4,6-9,13H2,1-3H3
InChIKeySCKRJNKJMITEFS-UHFFFAOYSA-N
XLogP1.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 117205667) is tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(CCN)C1.
What is the InChIKey of tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SCKRJNKJMITEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-4-5-10(9-14)6-7-13/h5H,4,6-9,13H2,1-3H3.
What are the key properties of tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 117205667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).