tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C17H26N2O5 — CID 86651768

IUPACtert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CO)n1
InChIInChI=1S/C17H26N2O5/c1-16(2,3)23-14(21)10-19(15(22)24-17(4,5)6)13-9-7-8-12(11-20)18-13/h7-9,20H,10-11H2,1-6H3
InChIKeyAQQWUNVNOFTHEJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 86651768) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID86651768
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CO)n1
InChIInChI=1S/C17H26N2O5/c1-16(2,3)23-14(21)10-19(15(22)24-17(4,5)6)13-9-7-8-12(11-20)18-13/h7-9,20H,10-11H2,1-6H3
InChIKeyAQQWUNVNOFTHEJ-UHFFFAOYSA-N
XLogP2.66
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 86651768) is tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)OC(C)(C)C)c1cccc(CO)n1.
What is the InChIKey of tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is AQQWUNVNOFTHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-16(2,3)23-14(21)10-19(15(22)24-17(4,5)6)13-9-7-8-12(11-20)18-13/h7-9,20H,10-11H2,1-6H3.
What are the key properties of tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 338.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(hydroxymethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 86651768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).