methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate

C16H23NO2 — CID 58023130

IUPACmethyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)C(C)C2C)cc1
InChIInChI=1S/C16H23NO2/c1-11-9-10-17(13(3)12(11)2)15-7-5-14(6-8-15)16(18)19-4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyJZWYPTGDMNQHRU-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.34
Rot. Bonds2

About methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate

methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate (PubChem CID 58023130) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
PubChem CID58023130
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C)C(C)C2C)cc1
InChIInChI=1S/C16H23NO2/c1-11-9-10-17(13(3)12(11)2)15-7-5-14(6-8-15)16(18)19-4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyJZWYPTGDMNQHRU-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
CID 117022475
4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 175133649
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate
CID 59413581
methyl 4-(2-methylcyclopentyl)benzoate
CID 138974575
methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate
CID 97350843
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
methyl 4-(5-hydroxy-2-oxopiperidin-1-yl)benzoate
CID 117013948
methyl 4-(3-methoxy-2,2-dimethylmorpholin-4-yl)benzoate
CID 178103490
tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate
CID 68604307
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate (CID 58023130) is methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate is COC(=O)c1ccc(N2CCC(C)C(C)C2C)cc1.
What is the InChIKey of methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate?
The InChIKey is JZWYPTGDMNQHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-9-10-17(13(3)12(11)2)15-7-5-14(6-8-15)16(18)19-4/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate?
methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate has a molecular weight of 261.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate is sourced from PubChem (CID 58023130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).