tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate

C18H37NO4 — CID 134423956

IUPACtert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate
SMILESCCC(C)(CN)COCC(C)(C)COCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H37NO4/c1-8-18(7,11-19)14-22-13-17(5,6)12-21-10-9-15(20)23-16(2,3)4/h8-14,19H2,1-7H3
InChIKeyOTVNSIXIZFLPPM-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.15
Rot. Bonds11

About tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate

tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate (PubChem CID 134423956) has the molecular formula C18H37NO4 and a molecular weight of 331.50 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate
PubChem CID134423956
Molecular FormulaC18H37NO4
Molecular Weight331.50 g/mol
Exact Mass331.27
IUPAC Nametert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate
SMILESCCC(C)(CN)COCC(C)(C)COCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H37NO4/c1-8-18(7,11-19)14-22-13-17(5,6)12-21-10-9-15(20)23-16(2,3)4/h8-14,19H2,1-7H3
InChIKeyOTVNSIXIZFLPPM-UHFFFAOYSA-N
XLogP3.15
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.15
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

tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078415
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078361
tert-butyl 3-(2-amino-3-hydroxy-2-methylpropoxy)propanoate
CID 170151294
tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 11813332
butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
CID 166810956
tert-butyl 3-[2-[2-(dimethylamino)ethoxy]ethoxy]propanoate
CID 14833119
tert-butyl 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]propanoate
CID 159291987
tert-butyl 3-(3-methoxypropoxy)propanoate
CID 116659194
tert-butyl 3-(2-methylsulfanylethoxy)propanoate
CID 134423942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate (CID 134423956) is tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate is CCC(C)(CN)COCC(C)(C)COCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate?
The InChIKey is OTVNSIXIZFLPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO4/c1-8-18(7,11-19)14-22-13-17(5,6)12-21-10-9-15(20)23-16(2,3)4/h8-14,19H2,1-7H3.
What are the key properties of tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate?
tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate has a molecular weight of 331.50 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-(aminomethyl)-2-methylbutoxy]-2,2-dimethylpropoxy]propanoate is sourced from PubChem (CID 134423956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).