methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate

C18H27N2O3+ — CID 171053660

IUPACmethyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
SMILESCOC(=O)C[N@+]1(C)CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H26N2O3/c1-13-8-7-9-14(2)17(13)19-18(22)15-10-5-6-11-20(15,3)12-16(21)23-4/h7-9,15H,5-6,10-12H2,1-4H3/p+1/t15-,20-/m0/s1
InChIKeyXIQAYJSDMSEJNZ-YWZLYKJASA-O
MW319.42 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate

methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate (PubChem CID 171053660) has the molecular formula C18H27N2O3+ and a molecular weight of 319.42 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
PubChem CID171053660
Molecular FormulaC18H27N2O3+
Molecular Weight319.42 g/mol
Exact Mass319.20
IUPAC Namemethyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
SMILESCOC(=O)C[N@+]1(C)CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H26N2O3/c1-13-8-7-9-14(2)17(13)19-18(22)15-10-5-6-11-20(15,3)12-16(21)23-4/h7-9,15H,5-6,10-12H2,1-4H3/p+1/t15-,20-/m0/s1
InChIKeyXIQAYJSDMSEJNZ-YWZLYKJASA-O
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate
CID 156733770
N-(2,6-dimethylphenyl)-2-(hydroxymethyl)cyclohexane-1-carboxamide
CID 82121754
N-(2,6-dimethylphenyl)azepane-2-carboxamide
CID 64562214
N-(2,6-dimethylphenyl)-1-methylpiperidin-1-ium-2-carboxamide chloride
CID 517315
N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide
CID 174853218
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate
CID 142391564
(2R)-N-(2,6-dimethylphenyl)-1-ethylpiperidine-2-carboxamide
CID 71421475
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(1R,5S)-N-(2,6-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 51544633
N-(2,6-dimethylphenyl)-1-methylpiperidin-1-ium-2-carboxamide
CID 24848322
N-(2,6-dimethylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470360

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate (CID 171053660) is methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate is COC(=O)C[N@+]1(C)CCCC[C@H]1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate?
The InChIKey is XIQAYJSDMSEJNZ-YWZLYKJASA-O. The full InChI is InChI=1S/C18H26N2O3/c1-13-8-7-9-14(2)17(13)19-18(22)15-10-5-6-11-20(15,3)12-16(21)23-4/h7-9,15H,5-6,10-12H2,1-4H3/p+1/t15-,20-/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate?
methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate has a molecular weight of 319.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 171053660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).