[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate

C18H27NO2 — CID 11870139

IUPAC[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)CN2[C@@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C18H27NO2/c1-13-8-10-17(11-9-13)18(20)21-16(4)12-19-14(2)6-5-7-15(19)3/h8-11,14-16H,5-7,12H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyVMMIODCQIXEPNU-HRCADAONSA-N
MW289.42 g/mol
LogP3.80
Rot. Bonds4

About [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate (PubChem CID 11870139) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
PubChem CID11870139
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)CN2[C@@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C18H27NO2/c1-13-8-10-17(11-9-13)18(20)21-16(4)12-19-14(2)6-5-7-15(19)3/h8-11,14-16H,5-7,12H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyVMMIODCQIXEPNU-HRCADAONSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
CID 24761391
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
CID 3954473
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
CID 4139253
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
CID 7066422
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
1-(3-methylpiperidin-1-yl)propan-2-yl benzoate;hydrochloride
CID 138401154

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate (CID 11870139) is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H](C)CN2[C@@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate?
The InChIKey is VMMIODCQIXEPNU-HRCADAONSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-8-10-17(11-9-13)18(20)21-16(4)12-19-14(2)6-5-7-15(19)3/h8-11,14-16H,5-7,12H2,1-4H3/t14-,15-,16+/m0/s1.
What are the key properties of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate?
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate has a molecular weight of 289.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 11870139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).