methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate

C12H23BN2O4 — CID 144982660

IUPACmethyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
SMILESCN/C(=C\C(N)C(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H23BN2O4/c1-11(2)12(3,4)19-13(18-11)9(15-5)7-8(14)10(16)17-6/h7-8,15H,14H2,1-6H3/b9-7-
InChIKeyAYBDUACVMLLHQX-CLFYSBASSA-N
MW270.14 g/mol
LogP0.22
Rot. Bonds4

About methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate

methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate (PubChem CID 144982660) has the molecular formula C12H23BN2O4 and a molecular weight of 270.14 g/mol. Its IUPAC name is methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
PubChem CID144982660
Molecular FormulaC12H23BN2O4
Molecular Weight270.14 g/mol
Exact Mass270.18
IUPAC Namemethyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
SMILESCN/C(=C\C(N)C(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H23BN2O4/c1-11(2)12(3,4)19-13(18-11)9(15-5)7-8(14)10(16)17-6/h7-8,15H,14H2,1-6H3/b9-7-
InChIKeyAYBDUACVMLLHQX-CLFYSBASSA-N
XLogP0.22
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-methyl-5-phosphanylpent-3-enoate
CID 175336556
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748
methyl (Z)-2-morpholin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate
CID 102364793
methyl (Z)-10-fluoro-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-9-enoate
CID 162624154
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
methyl (Z)-2-[benzyl(methyl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-trimethylsilylpent-3-enoate
CID 102364797
benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 138973240
methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate
CID 102364792
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoic acid
CID 70944716
4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one
CID 123136704
dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate
CID 101495363

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The IUPAC name of methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate (CID 144982660) is methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate.
What is the SMILES notation for methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The canonical SMILES for methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate is CN/C(=C\C(N)C(=O)OC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
The InChIKey is AYBDUACVMLLHQX-CLFYSBASSA-N. The full InChI is InChI=1S/C12H23BN2O4/c1-11(2)12(3,4)19-13(18-11)9(15-5)7-8(14)10(16)17-6/h7-8,15H,14H2,1-6H3/b9-7-.
What are the key properties of methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate?
methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate has a molecular weight of 270.14 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate is sourced from PubChem (CID 144982660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).