tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate

C24H38N2O2 — CID 90703669

IUPACtert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate
SMILESCN(CCC(C)(C)C1=CCN(Cc2ccccc2)CC1)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O2/c1-23(2,3)28-22(27)19-25(6)17-14-24(4,5)21-12-15-26(16-13-21)18-20-10-8-7-9-11-20/h7-12H,13-19H2,1-6H3
InChIKeyZUBRHAGXEWQOBG-UHFFFAOYSA-N
MW386.58 g/mol
LogP4.51
Rot. Bonds8

About tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate

tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate (PubChem CID 90703669) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate
PubChem CID90703669
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Nametert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate
SMILESCN(CCC(C)(C)C1=CCN(Cc2ccccc2)CC1)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O2/c1-23(2,3)28-22(27)19-25(6)17-14-24(4,5)21-12-15-26(16-13-21)18-20-10-8-7-9-11-20/h7-12H,13-19H2,1-6H3
InChIKeyZUBRHAGXEWQOBG-UHFFFAOYSA-N
XLogP4.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate
CID 83851699
1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1-(4-fluorophenyl)ethanol
CID 21403014
tert-butyl 2-[4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)butyl-methylamino]acetate
CID 175441844
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
CID 171659293
tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate
CID 69487923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate (CID 90703669) is tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate is CN(CCC(C)(C)C1=CCN(Cc2ccccc2)CC1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate?
The InChIKey is ZUBRHAGXEWQOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-23(2,3)28-22(27)19-25(6)17-14-24(4,5)21-12-15-26(16-13-21)18-20-10-8-7-9-11-20/h7-12H,13-19H2,1-6H3.
What are the key properties of tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate?
tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate has a molecular weight of 386.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylbutyl]-methylamino]acetate is sourced from PubChem (CID 90703669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).