methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate

C17H23NO5 — CID 166087355

IUPACmethyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N2CCC(C)(OC(C)=O)CC2)c1
InChIInChI=1S/C17H23NO5/c1-12(19)23-17(2)7-9-18(10-8-17)14-11-13(16(20)22-4)5-6-15(14)21-3/h5-6,11H,7-10H2,1-4H3
InChIKeyLLVNBXKGRBDDLE-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate

methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate (PubChem CID 166087355) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate
PubChem CID166087355
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N2CCC(C)(OC(C)=O)CC2)c1
InChIInChI=1S/C17H23NO5/c1-12(19)23-17(2)7-9-18(10-8-17)14-11-13(16(20)22-4)5-6-15(14)21-3/h5-6,11H,7-10H2,1-4H3
InChIKeyLLVNBXKGRBDDLE-UHFFFAOYSA-N
XLogP2.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
1-(2-methoxy-5-methylphenyl)-4-methylpiperidine-4-carboxylic acid
CID 117011695
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methoxybenzoate
CID 21071841
methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate
CID 57203734
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
4-methoxy-N-phenyl-3-pyrrolidin-1-ylbenzamide
CID 168511942
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate?
The IUPAC name of methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate (CID 166087355) is methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(N2CCC(C)(OC(C)=O)CC2)c1.
What is the InChIKey of methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate?
The InChIKey is LLVNBXKGRBDDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12(19)23-17(2)7-9-18(10-8-17)14-11-13(16(20)22-4)5-6-15(14)21-3/h5-6,11H,7-10H2,1-4H3.
What are the key properties of methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate?
methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate has a molecular weight of 321.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate is sourced from PubChem (CID 166087355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).