tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate

C15H24N2O3 — CID 71846092

IUPACtert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCCO)Cc1cccnc1
InChIInChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)12-17(8-5-9-18)11-13-6-4-7-16-10-13/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3
InChIKeyIOSCFHOMMSCZBK-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.61
Rot. Bonds7

About tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate

tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate (PubChem CID 71846092) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate
PubChem CID71846092
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nametert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCCO)Cc1cccnc1
InChIInChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)12-17(8-5-9-18)11-13-6-4-7-16-10-13/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3
InChIKeyIOSCFHOMMSCZBK-UHFFFAOYSA-N
XLogP1.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl 4-oxo-5-pyridin-3-ylpentanoate
CID 58498103
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl 2-[butyl(2-hydroxyethyl)amino]acetate
CID 60689457
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
tert-butyl 2-[2-[bis[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]ethyl-[[6-(6-bromo-2-pyridinyl)-3-pyridinyl]methyl]amino]acetate
CID 11125854
tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 86907873
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid
CID 79269104
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate (CID 71846092) is tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate is CC(C)(C)OC(=O)CN(CCCO)Cc1cccnc1.
What is the InChIKey of tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate?
The InChIKey is IOSCFHOMMSCZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)12-17(8-5-9-18)11-13-6-4-7-16-10-13/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate?
tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate has a molecular weight of 280.37 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-hydroxypropyl(pyridin-3-ylmethyl)amino]acetate is sourced from PubChem (CID 71846092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).