ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate

C15H31NO4 — CID 123470370

IUPACethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate
SMILESCCOC(=O)CNCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C15H31NO4/c1-7-19-13(17)12-16-10-8-15(4,5)20-11-9-14(2,3)18-6/h16H,7-12H2,1-6H3
InChIKeyUQSWEHCQSSFWRA-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.14
Rot. Bonds11

About ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate

ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate (PubChem CID 123470370) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate
PubChem CID123470370
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Nameethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate
SMILESCCOC(=O)CNCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C15H31NO4/c1-7-19-13(17)12-16-10-8-15(4,5)20-11-9-14(2,3)18-6/h16H,7-12H2,1-6H3
InChIKeyUQSWEHCQSSFWRA-UHFFFAOYSA-N
XLogP2.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate (CID 123470370) is ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate is CCOC(=O)CNCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate?
The InChIKey is UQSWEHCQSSFWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4/c1-7-19-13(17)12-16-10-8-15(4,5)20-11-9-14(2,3)18-6/h16H,7-12H2,1-6H3.
What are the key properties of ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate?
ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate has a molecular weight of 289.42 g/mol, XLogP of 2.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]acetate is sourced from PubChem (CID 123470370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).