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

C12H22N2O2 — CID 105484057

IUPACtert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(N)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22N2O2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h5,9H,6-8,13H2,1-4H3
InChIKeyJJXOJLJEDVCJGW-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.90
Rot. Bonds1

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

tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 105484057) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID105484057
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(N)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22N2O2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h5,9H,6-8,13H2,1-4H3
InChIKeyJJXOJLJEDVCJGW-UHFFFAOYSA-N
XLogP1.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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'}

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Related Compounds

tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205983
tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91579742
tert-butyl 4-(1-chloro-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91386295
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58374576
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 105484057) is tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(N)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JJXOJLJEDVCJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h5,9H,6-8,13H2,1-4H3.
What are the key properties of tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 105484057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).