methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate

C18H25NO3 — CID 175319279

IUPACmethyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(CC(C)C)C(=O)C2C)c1
InChIInChI=1S/C18H25NO3/c1-12(2)11-19-9-8-16(13(3)17(19)20)14-6-5-7-15(10-14)18(21)22-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3
InChIKeyZTUUGOMUVKKAEJ-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate

methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate (PubChem CID 175319279) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate
PubChem CID175319279
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(CC(C)C)C(=O)C2C)c1
InChIInChI=1S/C18H25NO3/c1-12(2)11-19-9-8-16(13(3)17(19)20)14-6-5-7-15(10-14)18(21)22-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3
InChIKeyZTUUGOMUVKKAEJ-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate
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1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
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methyl 3-[2-(2-naphthalen-2-ylacetyl)cyclopropyl]benzoate
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methyl 3-(3-amino-2-oxopyrrolidin-1-yl)benzoate
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CID 159558349
CID 159558349
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate?
The IUPAC name of methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate (CID 175319279) is methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate?
The canonical SMILES for methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate is COC(=O)c1cccc(C2CCN(CC(C)C)C(=O)C2C)c1.
What is the InChIKey of methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate?
The InChIKey is ZTUUGOMUVKKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(2)11-19-9-8-16(13(3)17(19)20)14-6-5-7-15(10-14)18(21)22-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3.
What are the key properties of methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate?
methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate has a molecular weight of 303.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-1-(2-methylpropyl)-2-oxopiperidin-4-yl]benzoate is sourced from PubChem (CID 175319279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).