methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate

C13H15BO4 — CID 46919868

IUPACmethyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@@H](C)[C@@H]1OB(O)c2ccccc21
InChIInChI=1S/C13H15BO4/c1-8(9(2)13(15)17-3)12-10-6-4-5-7-11(10)14(16)18-12/h4-8,12,16H,2H2,1,3H3/t8-,12+/m1/s1
InChIKeyKWRPDDSQKZIJQU-PELKAZGASA-N
MW246.07 g/mol
LogP0.81
Rot. Bonds3

About methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate

methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate (PubChem CID 46919868) has the molecular formula C13H15BO4 and a molecular weight of 246.07 g/mol. Its IUPAC name is methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate
PubChem CID46919868
Molecular FormulaC13H15BO4
Molecular Weight246.07 g/mol
Exact Mass246.11
IUPAC Namemethyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@@H](C)[C@@H]1OB(O)c2ccccc21
InChIInChI=1S/C13H15BO4/c1-8(9(2)13(15)17-3)12-10-6-4-5-7-11(10)14(16)18-12/h4-8,12,16H,2H2,1,3H3/t8-,12+/m1/s1
InChIKeyKWRPDDSQKZIJQU-PELKAZGASA-N
XLogP0.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride
CID 169428014
1-hydroxy-N,N-di(propan-2-yl)-3H-2,1-benzoxaborol-3-amine
CID 102051831
methyl 2-benzhydrylprop-2-enoate
CID 67016942
1-hydroxy-3H-2,1-benzoxaborole-3-carboxamide;hydrochloride
CID 68646508
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 2-[(R)-[(2R)-5-oxo-3-propan-2-yl-2H-furan-2-yl]-phenylmethyl]prop-2-enoate
CID 102173189
methyl 3-methyl-2-methylidenebutanoate
CID 534902
methyl 2-(3-hydroxy-1,3-dihydro-2-benzofuran-1-yl)prop-2-enoate
CID 15040467
methyl 2-[(S)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 28595486
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl 2-(9H-fluoren-9-ylmethyl)prop-2-enoate
CID 54310352
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate?
The IUPAC name of methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate (CID 46919868) is methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate.
What is the SMILES notation for methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate?
The canonical SMILES for methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate is C=C(C(=O)OC)[C@@H](C)[C@@H]1OB(O)c2ccccc21.
What is the InChIKey of methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate?
The InChIKey is KWRPDDSQKZIJQU-PELKAZGASA-N. The full InChI is InChI=1S/C13H15BO4/c1-8(9(2)13(15)17-3)12-10-6-4-5-7-11(10)14(16)18-12/h4-8,12,16H,2H2,1,3H3/t8-,12+/m1/s1.
What are the key properties of methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate?
methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate has a molecular weight of 246.07 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3S)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]-2-methylidenebutanoate is sourced from PubChem (CID 46919868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).