methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate

C22H34BNO4 — CID 102364792

IUPACmethyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate
SMILESCCCC/C(=C\C(NCc1ccccc1)C(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO4/c1-7-8-14-18(23-27-21(2,3)22(4,5)28-23)15-19(20(25)26-6)24-16-17-12-10-9-11-13-17/h9-13,15,19,24H,7-8,14,16H2,1-6H3/b18-15+
InChIKeyAARGJWRTOAYPLP-OBGWFSINSA-N
MW387.33 g/mol
LogP4.07
Rot. Bonds9

About methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate

methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate (PubChem CID 102364792) has the molecular formula C22H34BNO4 and a molecular weight of 387.33 g/mol. Its IUPAC name is methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate
PubChem CID102364792
Molecular FormulaC22H34BNO4
Molecular Weight387.33 g/mol
Exact Mass387.26
IUPAC Namemethyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate
SMILESCCCC/C(=C\C(NCc1ccccc1)C(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO4/c1-7-8-14-18(23-27-21(2,3)22(4,5)28-23)15-19(20(25)26-6)24-16-17-12-10-9-11-13-17/h9-13,15,19,24H,7-8,14,16H2,1-6H3/b18-15+
InChIKeyAARGJWRTOAYPLP-OBGWFSINSA-N
XLogP4.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[(E)-1-phenylhex-1-en-2-yl]-1,3,2-dioxaborolane
CID 10957083
methyl (Z)-2-[benzyl(methyl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-trimethylsilylpent-3-enoate
CID 102364797
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
CID 11021223
dimethyl 2-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl]propanedioate
CID 101495363
dimethyl 2-(benzylamino)propanedioate
CID 562185
[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
CID 102140931
benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate
CID 164681739
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
4,4,5,5-tetramethyl-2-[(Z)-1-phenylpent-1-en-2-yl]-1,3,2-dioxaborolane
CID 66553482
trimethyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]silane
CID 102226563

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate?
The IUPAC name of methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate (CID 102364792) is methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate.
What is the SMILES notation for methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate?
The canonical SMILES for methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate is CCCC/C(=C\C(NCc1ccccc1)C(=O)OC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate?
The InChIKey is AARGJWRTOAYPLP-OBGWFSINSA-N. The full InChI is InChI=1S/C22H34BNO4/c1-7-8-14-18(23-27-21(2,3)22(4,5)28-23)15-19(20(25)26-6)24-16-17-12-10-9-11-13-17/h9-13,15,19,24H,7-8,14,16H2,1-6H3/b18-15+.
What are the key properties of methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate?
methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate has a molecular weight of 387.33 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(benzylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-3-enoate is sourced from PubChem (CID 102364792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).