methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate

C13H25NO4 — CID 118013960

IUPACmethyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate
SMILESCOC(=O)CC(COC=O)N(C)C(C)C(C)(C)C
InChIInChI=1S/C13H25NO4/c1-10(13(2,3)4)14(5)11(8-18-9-15)7-12(16)17-6/h9-11H,7-8H2,1-6H3
InChIKeyVLGCSKDUKXJBEO-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.46
Rot. Bonds7

About methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate

methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate (PubChem CID 118013960) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate.

Molecular Properties

Compound Namemethyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate
PubChem CID118013960
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namemethyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate
SMILESCOC(=O)CC(COC=O)N(C)C(C)C(C)(C)C
InChIInChI=1S/C13H25NO4/c1-10(13(2,3)4)14(5)11(8-18-9-15)7-12(16)17-6/h9-11H,7-8H2,1-6H3
InChIKeyVLGCSKDUKXJBEO-UHFFFAOYSA-N
XLogP1.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,2-Dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propanoate
CID 123434671
2-[(4,4-Dimethyl-5-oxooxolan-3-yl)-[2-(2,2-dimethylpropanoyloxy)ethyl]amino]ethyl 2,2-dimethylpropanoate;ethane
CID 142272470
3-(Dimethylamino)-4-methoxy-2,2-dimethylbutanoic acid
CID 144576589
Methyl 3-[3,3-dimethylbutanoyl(2-methoxyethyl)amino]-4-methoxybutanoate
CID 176761330
2-[[2-Methoxyethyl(1-methoxypropan-2-yl)amino]methyl]-2-methylbutanoic acid
CID 62271998
Ethyl 3-(diethylamino)-4-methoxy-3-methylbutanoate
CID 64539685
1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate
CID 71325997
1-O-ethyl 4-O-methyl (3S)-3-(diethylamino)-2,2-dimethylbutanedioate
CID 71407684
Methyl 3-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-2-methylbutanoate
CID 79406245
Methyl 3-[2-methoxyethyl(3-methoxypropyl)amino]-2-methylbutanoate
CID 79406838
Methyl 3-[bis(2-methoxyethyl)amino]-2-methylbutanoate
CID 79407883
Methyl 3-[bis(2-ethoxyethyl)amino]-2-methylbutanoate
CID 82951154

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate?
The IUPAC name of methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate (CID 118013960) is methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate.
What is the SMILES notation for methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate?
The canonical SMILES for methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate is COC(=O)CC(COC=O)N(C)C(C)C(C)(C)C.
What is the InChIKey of methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate?
The InChIKey is VLGCSKDUKXJBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-10(13(2,3)4)14(5)11(8-18-9-15)7-12(16)17-6/h9-11H,7-8H2,1-6H3.
What are the key properties of methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate?
methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate has a molecular weight of 259.35 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,3-dimethylbutan-2-yl(methyl)amino]-4-formyloxybutanoate is sourced from PubChem (CID 118013960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).