methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate

C12H25NO4 — CID 106666689

IUPACmethyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate
SMILESCNC(CCOCCC(C)(C)OC)C(=O)OC
InChIInChI=1S/C12H25NO4/c1-12(2,16-5)7-9-17-8-6-10(13-3)11(14)15-4/h10,13H,6-9H2,1-5H3
InChIKeyBSTFHLAWKVERQY-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.97
Rot. Bonds9

About methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate

methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate (PubChem CID 106666689) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate
PubChem CID106666689
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Namemethyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate
SMILESCNC(CCOCCC(C)(C)OC)C(=O)OC
InChIInChI=1S/C12H25NO4/c1-12(2,16-5)7-9-17-8-6-10(13-3)11(14)15-4/h10,13H,6-9H2,1-5H3
InChIKeyBSTFHLAWKVERQY-UHFFFAOYSA-N
XLogP0.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid
CID 106666683
(3-methoxy-3-methylbutyl) 2-(methylamino)butanoate
CID 106666081
ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate
CID 106666825
methyl 2-(methylamino)-4-(2-methylpentoxy)butanoate
CID 103284997
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
4-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421309
3-(3-methoxy-3-methylbutoxy)-2-(propan-2-ylamino)propanamide
CID 106666791
methyl 2-[(3-methoxy-3-methylbutyl)amino]-4-methylpentanoate
CID 103033254
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
CID 63040301
(3-methoxy-3-methylbutyl) 4-amino-2-methylbutanoate
CID 106666034
5-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propan-2-ylamino)pentanamide
CID 106666736

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate (CID 106666689) is methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate is CNC(CCOCCC(C)(C)OC)C(=O)OC.
What is the InChIKey of methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate?
The InChIKey is BSTFHLAWKVERQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-12(2,16-5)7-9-17-8-6-10(13-3)11(14)15-4/h10,13H,6-9H2,1-5H3.
What are the key properties of methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate?
methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate has a molecular weight of 247.33 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-3-methylbutoxy)-2-(methylamino)butanoate is sourced from PubChem (CID 106666689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).