piperidin-1-yl 2-methylbenzoate

C13H17NO2 — CID 174733401

IUPACpiperidin-1-yl 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON1CCCCC1
InChIInChI=1S/C13H17NO2/c1-11-7-3-4-8-12(11)13(15)16-14-9-5-2-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeySKMPHBIUEJYGCX-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.55
Rot. Bonds2

About piperidin-1-yl 2-methylbenzoate

piperidin-1-yl 2-methylbenzoate (PubChem CID 174733401) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is piperidin-1-yl 2-methylbenzoate.

Molecular Properties

Compound Namepiperidin-1-yl 2-methylbenzoate
PubChem CID174733401
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namepiperidin-1-yl 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON1CCCCC1
InChIInChI=1S/C13H17NO2/c1-11-7-3-4-8-12(11)13(15)16-14-9-5-2-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeySKMPHBIUEJYGCX-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
2-piperidin-1-ylethyl 2-methylbenzoate;hydrochloride
CID 13478099
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
bromo 2-methylbenzoate
CID 67185739
ethane;methane;methyl 2-methylbenzoate
CID 168902289
cyclooctyl-(2-methylphenyl)methanone
CID 80602643
1-(2-methylbenzoyl)azepan-2-one
CID 175288999
1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825668
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
benzene;piperidin-1-yl acetate
CID 66953580
[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
CID 805331
nitroso 2-methylbenzoate
CID 175187431

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl 2-methylbenzoate?
The IUPAC name of piperidin-1-yl 2-methylbenzoate (CID 174733401) is piperidin-1-yl 2-methylbenzoate.
What is the SMILES notation for piperidin-1-yl 2-methylbenzoate?
The canonical SMILES for piperidin-1-yl 2-methylbenzoate is Cc1ccccc1C(=O)ON1CCCCC1.
What is the InChIKey of piperidin-1-yl 2-methylbenzoate?
The InChIKey is SKMPHBIUEJYGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-11-7-3-4-8-12(11)13(15)16-14-9-5-2-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of piperidin-1-yl 2-methylbenzoate?
piperidin-1-yl 2-methylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl 2-methylbenzoate is sourced from PubChem (CID 174733401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).