1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate

C17H25NO2 — CID 71391258

IUPAC1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(C)CN2CCCCC2)c1
InChIInChI=1S/C17H25NO2/c1-13-9-14(2)11-16(10-13)17(19)20-15(3)12-18-7-5-4-6-8-18/h9-11,15H,4-8,12H2,1-3H3
InChIKeyNIPRQGILTHPHBC-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.33
Rot. Bonds4

About 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate

1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate (PubChem CID 71391258) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate
PubChem CID71391258
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(C)CN2CCCCC2)c1
InChIInChI=1S/C17H25NO2/c1-13-9-14(2)11-16(10-13)17(19)20-15(3)12-18-7-5-4-6-8-18/h9-11,15H,4-8,12H2,1-3H3
InChIKeyNIPRQGILTHPHBC-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propan-2-yl 3,5-dimethylbenzoate
CID 118895015
1-piperidin-1-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2911466
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2R)-1-piperidin-1-ylpropan-2-yl] 2-iodobenzoate
CID 1327012
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
CID 2912544
1-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
[(2R)-1-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 844388

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate?
The IUPAC name of 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate (CID 71391258) is 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate.
What is the SMILES notation for 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate?
The canonical SMILES for 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC(C)CN2CCCCC2)c1.
What is the InChIKey of 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate?
The InChIKey is NIPRQGILTHPHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-9-14(2)11-16(10-13)17(19)20-15(3)12-18-7-5-4-6-8-18/h9-11,15H,4-8,12H2,1-3H3.
What are the key properties of 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate?
1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate has a molecular weight of 275.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate is sourced from PubChem (CID 71391258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).