methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate

C18H36N2O8 — CID 157053310

IUPACmethyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate
SMILESCNCC(=O)OC.COC(=O)C1CCN(C)CC1.COC(C)=O.COC(C)=O
InChIInChI=1S/C8H15NO2.C4H9NO2.2C3H6O2/c1-9-5-3-7(4-6-9)8(10)11-2;1-5-3-4(6)7-2;2*1-3(4)5-2/h7H,3-6H2,1-2H3;5H,3H2,1-2H3;2*1-2H3
InChIKeyAALQTYPMWWSDAH-UHFFFAOYSA-N
MW408.49 g/mol
LogP0.24
Rot. Bonds3

About methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate

methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate (PubChem CID 157053310) has the molecular formula C18H36N2O8 and a molecular weight of 408.49 g/mol. Its IUPAC name is methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate
PubChem CID157053310
Molecular FormulaC18H36N2O8
Molecular Weight408.49 g/mol
Exact Mass408.25
IUPAC Namemethyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate
SMILESCNCC(=O)OC.COC(=O)C1CCN(C)CC1.COC(C)=O.COC(C)=O
InChIInChI=1S/C8H15NO2.C4H9NO2.2C3H6O2/c1-9-5-3-7(4-6-9)8(10)11-2;1-5-3-4(6)7-2;2*1-3(4)5-2/h7H,3-6H2,1-2H3;5H,3H2,1-2H3;2*1-2H3
InChIKeyAALQTYPMWWSDAH-UHFFFAOYSA-N
XLogP0.24
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
CID 145006373
azane;methyl 2-(methylamino)acetate
CID 87200278
methyl acetate;1-methylazepane
CID 54536864
amino 1-methylpiperidine-4-carboxylate
CID 18698219
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
methyl 1-(2-methoxy-2-oxoethyl)pyrrolidine-3-carboxylate
CID 14235523
methyl 1-(4-methylpentyl)piperidine-4-carboxylate
CID 83161732
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
1-methyl-4-propan-2-ylpiperazine;methyl 1-propan-2-ylpiperidine-4-carboxylate;bis(1-(1-propan-2-ylpiperidin-3-yl)ethanone);1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 167665547
methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate
CID 118068295

Frequently Asked Questions

What is the IUPAC name of methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate (CID 157053310) is methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate is CNCC(=O)OC.COC(=O)C1CCN(C)CC1.COC(C)=O.COC(C)=O.
What is the InChIKey of methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate?
The InChIKey is AALQTYPMWWSDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C4H9NO2.2C3H6O2/c1-9-5-3-7(4-6-9)8(10)11-2;1-5-3-4(6)7-2;2*1-3(4)5-2/h7H,3-6H2,1-2H3;5H,3H2,1-2H3;2*1-2H3.
What are the key properties of methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate?
methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate has a molecular weight of 408.49 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;methyl 2-(methylamino)acetate;methyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 157053310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).