2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate

C18H26BNO8 — CID 163437819

IUPAC2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)N[C@H]1CC2=C(OB1O)C(C(=O)OCOC(=O)C(C)(C)C)=C(O)CC2
InChIInChI=1S/C18H26BNO8/c1-5-13(22)20-12-8-10-6-7-11(21)14(15(10)28-19(12)25)16(23)26-9-27-17(24)18(2,3)4/h12,21,25H,5-9H2,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyAVZMERLVYBPTAO-LBPRGKRZSA-N
MW395.22 g/mol
LogP1.27
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 163437819) has the molecular formula C18H26BNO8 and a molecular weight of 395.22 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID163437819
Molecular FormulaC18H26BNO8
Molecular Weight395.22 g/mol
Exact Mass395.18
IUPAC Name2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)N[C@H]1CC2=C(OB1O)C(C(=O)OCOC(=O)C(C)(C)C)=C(O)CC2
InChIInChI=1S/C18H26BNO8/c1-5-13(22)20-12-8-10-6-7-11(21)14(15(10)28-19(12)25)16(23)26-9-27-17(24)18(2,3)4/h12,21,25H,5-9H2,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyAVZMERLVYBPTAO-LBPRGKRZSA-N
XLogP1.27
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 51.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate (CID 163437819) is 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate is CCC(=O)N[C@H]1CC2=C(OB1O)C(C(=O)OCOC(=O)C(C)(C)C)=C(O)CC2.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is AVZMERLVYBPTAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26BNO8/c1-5-13(22)20-12-8-10-6-7-11(21)14(15(10)28-19(12)25)16(23)26-9-27-17(24)18(2,3)4/h12,21,25H,5-9H2,1-4H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate?
2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 395.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(propanoylamino)-3,4,5,6-tetrahydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 163437819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).