methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate

C10H17NO3 — CID 112683938

IUPACmethyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C10H17NO3/c1-7-4-8(2)6-11(5-7)9(12)10(13)14-3/h7-8H,4-6H2,1-3H3
InChIKeyCUPVUPKEORWXHC-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.66
Rot. Bonds

About methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate

methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate (PubChem CID 112683938) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
PubChem CID112683938
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C10H17NO3/c1-7-4-8(2)6-11(5-7)9(12)10(13)14-3/h7-8H,4-6H2,1-3H3
InChIKeyCUPVUPKEORWXHC-UHFFFAOYSA-N
XLogP0.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
CID 75480937
methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
CID 164659262
methyl 2-(4-methylazepan-1-yl)-2-oxoacetate
CID 112617256
methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate
CID 126990739
methyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-oxobutanoate
CID 94020551
1-(3,5-dimethylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108520535
methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074603
N-cycloheptyl-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108520617
2-(3,5-dimethylpiperidin-1-yl)-N,N-diethyl-2-oxoacetamide
CID 108520560
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
2-(3,5-dimethylpiperidin-1-yl)-2-oxo-N-prop-2-enylacetamide
CID 108520564
methyl 3-[(3,5-dimethylpiperidine-1-carbonyl)amino]propanoate
CID 73402042

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate (CID 112683938) is methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate is COC(=O)C(=O)N1CC(C)CC(C)C1.
What is the InChIKey of methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is CUPVUPKEORWXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7-4-8(2)6-11(5-7)9(12)10(13)14-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate?
methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 199.25 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 112683938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).