ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate

C13H23BN2O4 — CID 155745743

IUPACethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(=CN)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BN2O4/c1-6-18-11(17)9-16-8-10(7-15)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9,15H2,1-5H3/b10-7?,16-8+
InChIKeySEZCDPZIKYNUSJ-OOSLVLPHSA-N
MW282.15 g/mol
LogP1.09
Rot. Bonds5

About ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate

ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate (PubChem CID 155745743) has the molecular formula C13H23BN2O4 and a molecular weight of 282.15 g/mol. Its IUPAC name is ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate
PubChem CID155745743
Molecular FormulaC13H23BN2O4
Molecular Weight282.15 g/mol
Exact Mass282.18
IUPAC Nameethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate
SMILESCCOC(=O)C/N=C/C(=CN)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BN2O4/c1-6-18-11(17)9-16-8-10(7-15)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9,15H2,1-5H3/b10-7?,16-8+
InChIKeySEZCDPZIKYNUSJ-OOSLVLPHSA-N
XLogP1.09
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate?
The IUPAC name of ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate (CID 155745743) is ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate is CCOC(=O)C/N=C/C(=CN)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate?
The InChIKey is SEZCDPZIKYNUSJ-OOSLVLPHSA-N. The full InChI is InChI=1S/C13H23BN2O4/c1-6-18-11(17)9-16-8-10(7-15)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9,15H2,1-5H3/b10-7?,16-8+.
What are the key properties of ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate?
ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate has a molecular weight of 282.15 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate is sourced from PubChem (CID 155745743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).