methyl 2-(4-methylazepan-1-yl)-2-oxoacetate

C10H17NO3 — CID 112617256

IUPACmethyl 2-(4-methylazepan-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCCC(C)CC1
InChIInChI=1S/C10H17NO3/c1-8-4-3-6-11(7-5-8)9(12)10(13)14-2/h8H,3-7H2,1-2H3
InChIKeyQEJXEOCANULJGQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.81
Rot. Bonds

About methyl 2-(4-methylazepan-1-yl)-2-oxoacetate

methyl 2-(4-methylazepan-1-yl)-2-oxoacetate (PubChem CID 112617256) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 2-(4-methylazepan-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-methylazepan-1-yl)-2-oxoacetate
PubChem CID112617256
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 2-(4-methylazepan-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCCC(C)CC1
InChIInChI=1S/C10H17NO3/c1-8-4-3-6-11(7-5-8)9(12)10(13)14-2/h8H,3-7H2,1-2H3
InChIKeyQEJXEOCANULJGQ-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
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-(4-hydroxyazepan-1-yl)-2-oxoacetate
CID 131203873
methyl 4-methylazocane-1-carboxylate
CID 91583832
methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
CID 112683938
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
2-bromo-1-(4-methylazepan-1-yl)ethanone
CID 63679167
methyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetate
CID 107228466
methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate
CID 126990739
methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
CID 164659262
methyl 2-(4-methylpiperidin-4-id-1-yl)-2-oxoacetate;yttrium
CID 155636801
2-ethoxy-1-(4-methylazepan-1-yl)ethanone
CID 62046305
methyl 2-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-oxoacetate
CID 112617528

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylazepan-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-methylazepan-1-yl)-2-oxoacetate (CID 112617256) is methyl 2-(4-methylazepan-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-methylazepan-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-methylazepan-1-yl)-2-oxoacetate is COC(=O)C(=O)N1CCCC(C)CC1.
What is the InChIKey of methyl 2-(4-methylazepan-1-yl)-2-oxoacetate?
The InChIKey is QEJXEOCANULJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8-4-3-6-11(7-5-8)9(12)10(13)14-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-(4-methylazepan-1-yl)-2-oxoacetate?
methyl 2-(4-methylazepan-1-yl)-2-oxoacetate has a molecular weight of 199.25 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylazepan-1-yl)-2-oxoacetate is sourced from PubChem (CID 112617256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).