methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate

C17H23NO3 — CID 170758157

IUPACmethyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C17H23NO3/c1-12(2)16(19)18-10-8-14(9-11-18)13-4-6-15(7-5-13)17(20)21-3/h4-7,12,14H,8-11H2,1-3H3
InChIKeyUIBXEWNYKGIZSX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.84
Rot. Bonds3

About methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate

methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate (PubChem CID 170758157) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
PubChem CID170758157
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C17H23NO3/c1-12(2)16(19)18-10-8-14(9-11-18)13-4-6-15(7-5-13)17(20)21-3/h4-7,12,14H,8-11H2,1-3H3
InChIKeyUIBXEWNYKGIZSX-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,6-difluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170757806
(2R)-2-amino-1-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 119322388
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 4-[[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]carbamoyl]benzoate
CID 59764913
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
4-cyclobutyl-N-propan-2-ylbenzamide
CID 174282086
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
2-amino-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 110481433
methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945
(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 119313373

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate (CID 170758157) is methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate?
The InChIKey is UIBXEWNYKGIZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)16(19)18-10-8-14(9-11-18)13-4-6-15(7-5-13)17(20)21-3/h4-7,12,14H,8-11H2,1-3H3.
What are the key properties of methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate?
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate has a molecular weight of 289.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate is sourced from PubChem (CID 170758157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).