diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

C14H21BO8 — CID 12990363

IUPACdiethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESC/C=C(\CB1O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O1)C(=O)OC
InChIInChI=1S/C14H21BO8/c1-5-9(12(16)19-4)8-15-22-10(13(17)20-6-2)11(23-15)14(18)21-7-3/h5,10-11H,6-8H2,1-4H3/b9-5+/t10-,11-/m1/s1
InChIKeyPHMAJCWHEOIJBG-UJQHZETGSA-N
MW328.13 g/mol
LogP0.50
Rot. Bonds7

About diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (PubChem CID 12990363) has the molecular formula C14H21BO8 and a molecular weight of 328.13 g/mol. Its IUPAC name is diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
PubChem CID12990363
Molecular FormulaC14H21BO8
Molecular Weight328.13 g/mol
Exact Mass328.13
IUPAC Namediethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESC/C=C(\CB1O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O1)C(=O)OC
InChIInChI=1S/C14H21BO8/c1-5-9(12(16)19-4)8-15-22-10(13(17)20-6-2)11(23-15)14(18)21-7-3/h5,10-11H,6-8H2,1-4H3/b9-5+/t10-,11-/m1/s1
InChIKeyPHMAJCWHEOIJBG-UJQHZETGSA-N
XLogP0.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate
CID 73025701
diethyl (4R,5R)-2-[(E)-3-trimethylsilylprop-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11809601
tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate
CID 23257343
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
CID 131848895
CID 131848895
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 134849407
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (CID 12990363) is diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is C/C=C(\CB1O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O1)C(=O)OC.
What is the InChIKey of diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The InChIKey is PHMAJCWHEOIJBG-UJQHZETGSA-N. The full InChI is InChI=1S/C14H21BO8/c1-5-9(12(16)19-4)8-15-22-10(13(17)20-6-2)11(23-15)14(18)21-7-3/h5,10-11H,6-8H2,1-4H3/b9-5+/t10-,11-/m1/s1.
What are the key properties of diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate has a molecular weight of 328.13 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-[(E)-2-methoxycarbonylbut-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is sourced from PubChem (CID 12990363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).