methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate

C13H23NO4 — CID 112752277

IUPACmethyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)CN(C)C1CCOC1C
InChIInChI=1S/C13H23NO4/c1-9-10(6-7-18-9)14(4)8-11(15)13(2,3)12(16)17-5/h9-10H,6-8H2,1-5H3
InChIKeyJIBITIMVSJRSHV-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.86
Rot. Bonds5

About methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate

methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate (PubChem CID 112752277) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate
PubChem CID112752277
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)CN(C)C1CCOC1C
InChIInChI=1S/C13H23NO4/c1-9-10(6-7-18-9)14(4)8-11(15)13(2,3)12(16)17-5/h9-10H,6-8H2,1-5H3
InChIKeyJIBITIMVSJRSHV-UHFFFAOYSA-N
XLogP0.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[methyl-(2-methyloxolan-3-yl)amino]butan-2-one
CID 82742069
3-[methyl-(2-methyloxolan-3-yl)amino]propanoic acid
CID 82719112
methyl N-methyl-N-(2-methyloxolan-3-yl)carbamate
CID 116657138
butyl 2-[methyl-(2-methyloxolan-3-yl)amino]acetate
CID 82739857
methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate
CID 112752233
2-amino-2-methyl-4-[methyl-(2-methyloxolan-3-yl)amino]butanamide
CID 82743708
2-(cyclopropylamino)-2-methyl-3-[methyl-(2-methyloxolan-3-yl)amino]propanoic acid
CID 82743702
ethyl 2-methyl-4-[methyl-(2-methyloxolan-3-yl)amino]-2-(propan-2-ylamino)butanoate
CID 82731222
2-(ethylamino)-2-methyl-5-[methyl-(2-methyloxolan-3-yl)amino]pentanoic acid
CID 82744273
1-(5-ethylthiophen-2-yl)-2-[methyl-(2-methyloxolan-3-yl)amino]ethanone
CID 82742156
methyl 2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoate
CID 82968974
2-(cyclopropylamino)-2-methyl-4-[methyl-(2-methyloxolan-3-yl)amino]butanamide
CID 82743387

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate?
The IUPAC name of methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate (CID 112752277) is methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate is COC(=O)C(C)(C)C(=O)CN(C)C1CCOC1C.
What is the InChIKey of methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate?
The InChIKey is JIBITIMVSJRSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-10(6-7-18-9)14(4)8-11(15)13(2,3)12(16)17-5/h9-10H,6-8H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate?
methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate has a molecular weight of 257.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate is sourced from PubChem (CID 112752277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).