ethyl 3-(1-methylpiperidin-4-yl)benzoate

C15H21NO2 — CID 116988913

IUPACethyl 3-(1-methylpiperidin-4-yl)benzoate
SMILESCCOC(=O)c1cccc(C2CCN(C)CC2)c1
InChIInChI=1S/C15H21NO2/c1-3-18-15(17)14-6-4-5-13(11-14)12-7-9-16(2)10-8-12/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyOMHYGWJAZABITE-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.67
Rot. Bonds3

About ethyl 3-(1-methylpiperidin-4-yl)benzoate

ethyl 3-(1-methylpiperidin-4-yl)benzoate (PubChem CID 116988913) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 3-(1-methylpiperidin-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1-methylpiperidin-4-yl)benzoate
PubChem CID116988913
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 3-(1-methylpiperidin-4-yl)benzoate
SMILESCCOC(=O)c1cccc(C2CCN(C)CC2)c1
InChIInChI=1S/C15H21NO2/c1-3-18-15(17)14-6-4-5-13(11-14)12-7-9-16(2)10-8-12/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyOMHYGWJAZABITE-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
CID 117370492
ethyl 3-(2-phenyloxan-4-yl)benzoate
CID 134942481
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate
CID 58617185
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
CID 135039804
ethyl 4-(1-methylpiperidin-4-yl)oxybenzoate
CID 162773529
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
2-amino-2-[3-(1-methylpiperidin-4-yl)phenyl]acetic acid
CID 117374139
ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride
CID 158550449
ethyl 3-(3-cyclopropyl-5-methoxyphenyl)benzoate
CID 142218011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylpiperidin-4-yl)benzoate?
The IUPAC name of ethyl 3-(1-methylpiperidin-4-yl)benzoate (CID 116988913) is ethyl 3-(1-methylpiperidin-4-yl)benzoate.
What is the SMILES notation for ethyl 3-(1-methylpiperidin-4-yl)benzoate?
The canonical SMILES for ethyl 3-(1-methylpiperidin-4-yl)benzoate is CCOC(=O)c1cccc(C2CCN(C)CC2)c1.
What is the InChIKey of ethyl 3-(1-methylpiperidin-4-yl)benzoate?
The InChIKey is OMHYGWJAZABITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-18-15(17)14-6-4-5-13(11-14)12-7-9-16(2)10-8-12/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of ethyl 3-(1-methylpiperidin-4-yl)benzoate?
ethyl 3-(1-methylpiperidin-4-yl)benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylpiperidin-4-yl)benzoate is sourced from PubChem (CID 116988913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).