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

C13H24N2O2 — CID 117205983

IUPACtert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCNC(C)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-10(14-5)11-6-8-15(9-7-11)12(16)17-13(2,3)4/h6,10,14H,7-9H2,1-5H3
InChIKeyVKVHBRPYJVDQCU-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.16
Rot. Bonds2

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

tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 117205983) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID117205983
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCNC(C)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-10(14-5)11-6-8-15(9-7-11)12(16)17-13(2,3)4/h6,10,14H,7-9H2,1-5H3
InChIKeyVKVHBRPYJVDQCU-UHFFFAOYSA-N
XLogP2.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.16
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-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
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-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 117205983) is tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CNC(C)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VKVHBRPYJVDQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-10(14-5)11-6-8-15(9-7-11)12(16)17-13(2,3)4/h6,10,14H,7-9H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(methylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 117205983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).