tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate

C16H24N2O4 — CID 70085002

IUPACtert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate
SMILESCc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCN2)cnc1CO
InChIInChI=1S/C16H24N2O4/c1-10-7-11(8-18-13(10)9-19)21-14(12-5-6-17-12)15(20)22-16(2,3)4/h7-8,12,14,17,19H,5-6,9H2,1-4H3/t12-,14?/m0/s1
InChIKeyOARGPNGWFQBMAN-NBFOIZRFSA-N
MW308.38 g/mol
LogP1.33
Rot. Bonds5

About tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate

tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate (PubChem CID 70085002) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate
PubChem CID70085002
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate
SMILESCc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCN2)cnc1CO
InChIInChI=1S/C16H24N2O4/c1-10-7-11(8-18-13(10)9-19)21-14(12-5-6-17-12)15(20)22-16(2,3)4/h7-8,12,14,17,19H,5-6,9H2,1-4H3/t12-,14?/m0/s1
InChIKeyOARGPNGWFQBMAN-NBFOIZRFSA-N
XLogP1.33
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate?
The IUPAC name of tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate (CID 70085002) is tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate is Cc1cc(OC(C(=O)OC(C)(C)C)[C@@H]2CCN2)cnc1CO.
What is the InChIKey of tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate?
The InChIKey is OARGPNGWFQBMAN-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-10-7-11(8-18-13(10)9-19)21-14(12-5-6-17-12)15(20)22-16(2,3)4/h7-8,12,14,17,19H,5-6,9H2,1-4H3/t12-,14?/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate?
tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate has a molecular weight of 308.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate is sourced from PubChem (CID 70085002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).