[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate

C18H28NO2+ — CID 11870132

IUPAC[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C[NH+]2[C@@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C18H27NO2/c1-13-7-5-10-17(11-13)18(20)21-16(4)12-19-14(2)8-6-9-15(19)3/h5,7,10-11,14-16H,6,8-9,12H2,1-4H3/p+1/t14-,15-,16-/m0/s1
InChIKeyCDLAWMHMQXCIAA-JYJNAYRXSA-O
MW290.43 g/mol
LogP2.39
Rot. Bonds4

About [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate

[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate (PubChem CID 11870132) has the molecular formula C18H28NO2+ and a molecular weight of 290.43 g/mol. Its IUPAC name is [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
PubChem CID11870132
Molecular FormulaC18H28NO2+
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Name[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C[NH+]2[C@@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C18H27NO2/c1-13-7-5-10-17(11-13)18(20)21-16(4)12-19-14(2)8-6-9-15(19)3/h5,7,10-11,14-16H,6,8-9,12H2,1-4H3/p+1/t14-,15-,16-/m0/s1
InChIKeyCDLAWMHMQXCIAA-JYJNAYRXSA-O
XLogP2.39
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate with MolForge

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Related Compounds

[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate
CID 7066427
cyclobutyl 3-methylbenzoate
CID 530470
pentadecan-2-yl 3-methylbenzoate
CID 531573
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 7382068
1-(3-methylbutylamino)propan-2-yl 3-methylbenzoate
CID 82531968
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
CID 24761391
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
[2-methyl-2-(2-methylpropyl)cyclopentyl] 3-methylbenzoate
CID 91524771
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
CID 791598

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate?
The IUPAC name of [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate (CID 11870132) is [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate?
The canonical SMILES for [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C[NH+]2[C@@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate?
The InChIKey is CDLAWMHMQXCIAA-JYJNAYRXSA-O. The full InChI is InChI=1S/C18H27NO2/c1-13-7-5-10-17(11-13)18(20)21-16(4)12-19-14(2)8-6-9-15(19)3/h5,7,10-11,14-16H,6,8-9,12H2,1-4H3/p+1/t14-,15-,16-/m0/s1.
What are the key properties of [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate?
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate has a molecular weight of 290.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 11870132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).