methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate

C13H17NO3 — CID 135256033

IUPACmethyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate
SMILESCOC(=O)CC1(c2cccc(CO)n2)CCC1
InChIInChI=1S/C13H17NO3/c1-17-12(16)8-13(6-3-7-13)11-5-2-4-10(9-15)14-11/h2,4-5,15H,3,6-9H2,1H3
InChIKeyQBVZKWALLXVVNA-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate

methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate (PubChem CID 135256033) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate
PubChem CID135256033
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate
SMILESCOC(=O)CC1(c2cccc(CO)n2)CCC1
InChIInChI=1S/C13H17NO3/c1-17-12(16)8-13(6-3-7-13)11-5-2-4-10(9-15)14-11/h2,4-5,15H,3,6-9H2,1H3
InChIKeyQBVZKWALLXVVNA-UHFFFAOYSA-N
XLogP1.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate (CID 135256033) is methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate is COC(=O)CC1(c2cccc(CO)n2)CCC1.
What is the InChIKey of methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate?
The InChIKey is QBVZKWALLXVVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-12(16)8-13(6-3-7-13)11-5-2-4-10(9-15)14-11/h2,4-5,15H,3,6-9H2,1H3.
What are the key properties of methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate?
methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate has a molecular weight of 235.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[6-(hydroxymethyl)-2-pyridinyl]cyclobutyl]acetate is sourced from PubChem (CID 135256033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).