methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate

C13H17NO3 — CID 118627337

IUPACmethyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C2CCOCC2)ccn1
InChIInChI=1S/C13H17NO3/c1-16-13(15)9-12-8-11(2-5-14-12)10-3-6-17-7-4-10/h2,5,8,10H,3-4,6-7,9H2,1H3
InChIKeyVCRZXTYQEYRGTL-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.69
Rot. Bonds3

About methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate

methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate (PubChem CID 118627337) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate
PubChem CID118627337
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C2CCOCC2)ccn1
InChIInChI=1S/C13H17NO3/c1-16-13(15)9-12-8-11(2-5-14-12)10-3-6-17-7-4-10/h2,5,8,10H,3-4,6-7,9H2,1H3
InChIKeyVCRZXTYQEYRGTL-UHFFFAOYSA-N
XLogP1.69
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate (CID 118627337) is methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate is COC(=O)Cc1cc(C2CCOCC2)ccn1.
What is the InChIKey of methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate?
The InChIKey is VCRZXTYQEYRGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-13(15)9-12-8-11(2-5-14-12)10-3-6-17-7-4-10/h2,5,8,10H,3-4,6-7,9H2,1H3.
What are the key properties of methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate?
methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate has a molecular weight of 235.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(oxan-4-yl)-2-pyridinyl]acetate is sourced from PubChem (CID 118627337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).