methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate

C13H25NO3 — CID 115174897

IUPACmethyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate
SMILESCOC(=O)C(C)(C)C(=O)N(C)CCCC(C)C
InChIInChI=1S/C13H25NO3/c1-10(2)8-7-9-14(5)11(15)13(3,4)12(16)17-6/h10H,7-9H2,1-6H3
InChIKeyRDLWSVKSSPNJAD-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.08
Rot. Bonds6

About methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate

methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate (PubChem CID 115174897) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate
PubChem CID115174897
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate
SMILESCOC(=O)C(C)(C)C(=O)N(C)CCCC(C)C
InChIInChI=1S/C13H25NO3/c1-10(2)8-7-9-14(5)11(15)13(3,4)12(16)17-6/h10H,7-9H2,1-6H3
InChIKeyRDLWSVKSSPNJAD-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-3-[methyl(2-methylpropyl)amino]-3-oxopropanoate
CID 115174770
N-methyl-N-(4-methylpentyl)acetamide
CID 115191246
methyl 2,2,6-trimethyl-3-oxoheptanoate
CID 91150314
methyl 3-methyl-2-[methyl(4-methylpentyl)carbamoyl]butanoate
CID 115188094
3-[methyl(4-methylpentyl)amino]-3-oxopropanoic acid
CID 115163571
3-amino-N,3-dimethyl-N-(4-methylpentyl)butanamide
CID 115155075
methyl 3-[tert-butyl(methyl)amino]-2,2-dimethyl-3-oxopropanoate
CID 115174771
methyl 2-(aminomethyl)-2,6-dimethylheptanoate
CID 106487907
N-butyl-N-methylacetamide;ethane;methyl N-methyl-N-(4-methylpentyl)carbamate
CID 168941081
N-methyl-N-(4-methylpentyl)-2-sulfanylacetamide
CID 115167449
dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191
dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
CID 139692173

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate (CID 115174897) is methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate is COC(=O)C(C)(C)C(=O)N(C)CCCC(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate?
The InChIKey is RDLWSVKSSPNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)8-7-9-14(5)11(15)13(3,4)12(16)17-6/h10H,7-9H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate?
methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate has a molecular weight of 243.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate is sourced from PubChem (CID 115174897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).