tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate

C9H19NO4 — CID 57365413

IUPACtert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C(O)COCCN
InChIInChI=1S/C9H19NO4/c1-9(2,3)14-8(12)7(11)6-13-5-4-10/h7,11H,4-6,10H2,1-3H3
InChIKeyWCWWYCCZTXWBKA-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.34
Rot. Bonds5

About tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate

tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate (PubChem CID 57365413) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate
PubChem CID57365413
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Nametert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C(O)COCCN
InChIInChI=1S/C9H19NO4/c1-9(2,3)14-8(12)7(11)6-13-5-4-10/h7,11H,4-6,10H2,1-3H3
InChIKeyWCWWYCCZTXWBKA-UHFFFAOYSA-N
XLogP-0.34
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
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 tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate?
The IUPAC name of tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate (CID 57365413) is tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate is CC(C)(C)OC(=O)C(O)COCCN.
What is the InChIKey of tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate?
The InChIKey is WCWWYCCZTXWBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-9(2,3)14-8(12)7(11)6-13-5-4-10/h7,11H,4-6,10H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate?
tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate has a molecular weight of 205.25 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoethoxy)-2-hydroxypropanoate is sourced from PubChem (CID 57365413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).