4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate

C18H22BNO9 — CID 140925523

IUPAC4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
SMILESCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)CCC(=O)OC)c2OB1O
InChIInChI=1S/C18H22BNO9/c1-3-14(21)20-13-9-11-5-4-6-12(17(11)29-19(13)25)18(24)28-10-27-16(23)8-7-15(22)26-2/h4-6,13,25H,3,7-10H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyWIBLMYBZODKCAS-ZDUSSCGKSA-N
MW407.18 g/mol
LogP0.15
Rot. Bonds8

About 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate

4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate (PubChem CID 140925523) has the molecular formula C18H22BNO9 and a molecular weight of 407.18 g/mol. Its IUPAC name is 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
PubChem CID140925523
Molecular FormulaC18H22BNO9
Molecular Weight407.18 g/mol
Exact Mass407.14
IUPAC Name4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
SMILESCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)CCC(=O)OC)c2OB1O
InChIInChI=1S/C18H22BNO9/c1-3-14(21)20-13-9-11-5-4-6-12(17(11)29-19(13)25)18(24)28-10-27-16(23)8-7-15(22)26-2/h4-6,13,25H,3,7-10H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyWIBLMYBZODKCAS-ZDUSSCGKSA-N
XLogP0.15
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925490
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925464
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
[4-(dimethylamino)-4-oxobutanoyl]oxymethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329216
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
ethyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739700

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate (CID 140925523) is 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate is CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)CCC(=O)OC)c2OB1O.
What is the InChIKey of 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate?
The InChIKey is WIBLMYBZODKCAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22BNO9/c1-3-14(21)20-13-9-11-5-4-6-12(17(11)29-19(13)25)18(24)28-10-27-16(23)8-7-15(22)26-2/h4-6,13,25H,3,7-10H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate?
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate has a molecular weight of 407.18 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 140925523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).