2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C18H24BNO8 — CID 148526172

IUPAC2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)NC1Cc2cc(O)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C18H24BNO8/c1-5-14(22)20-13-7-10-6-11(21)8-12(15(10)28-19(13)25)16(23)26-9-27-17(24)18(2,3)4/h6,8,13,21,25H,5,7,9H2,1-4H3,(H,20,22)
InChIKeyMPJNAQVFYGCEKA-UHFFFAOYSA-N
MW393.20 g/mol
LogP0.95
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 148526172) has the molecular formula C18H24BNO8 and a molecular weight of 393.20 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID148526172
Molecular FormulaC18H24BNO8
Molecular Weight393.20 g/mol
Exact Mass393.16
IUPAC Name2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)NC1Cc2cc(O)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C18H24BNO8/c1-5-14(22)20-13-7-10-6-11(21)8-12(15(10)28-19(13)25)16(23)26-9-27-17(24)18(2,3)4/h6,8,13,21,25H,5,7,9H2,1-4H3,(H,20,22)
InChIKeyMPJNAQVFYGCEKA-UHFFFAOYSA-N
XLogP0.95
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Related Compounds

2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978413
2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158495132
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925464
ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978163
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate
CID 163437819
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methanesulfonamido)propanoylamino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739735
cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925490
2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140780161

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 148526172) is 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(=O)NC1Cc2cc(O)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is MPJNAQVFYGCEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO8/c1-5-14(22)20-13-7-10-6-11(21)8-12(15(10)28-19(13)25)16(23)26-9-27-17(24)18(2,3)4/h6,8,13,21,25H,5,7,9H2,1-4H3,(H,20,22).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 393.20 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 148526172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).