methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate

C12H23NO3 — CID 81097557

IUPACmethyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCC(C)(O)CC1
InChIInChI=1S/C12H23NO3/c1-9(11(14)16-4)10(2)13-7-5-12(3,15)6-8-13/h9-10,15H,5-8H2,1-4H3
InChIKeyUGTNIBMXBCJAOV-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.03
Rot. Bonds3

About methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate

methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate (PubChem CID 81097557) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate
PubChem CID81097557
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCC(C)(O)CC1
InChIInChI=1S/C12H23NO3/c1-9(11(14)16-4)10(2)13-7-5-12(3,15)6-8-13/h9-10,15H,5-8H2,1-4H3
InChIKeyUGTNIBMXBCJAOV-UHFFFAOYSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate?
The IUPAC name of methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate (CID 81097557) is methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate is COC(=O)C(C)C(C)N1CCC(C)(O)CC1.
What is the InChIKey of methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate?
The InChIKey is UGTNIBMXBCJAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(11(14)16-4)10(2)13-7-5-12(3,15)6-8-13/h9-10,15H,5-8H2,1-4H3.
What are the key properties of methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate?
methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate is sourced from PubChem (CID 81097557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).