2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H26BNO7 — CID 138455030

IUPAC2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O
InChIInChI=1S/C19H26BNO7/c1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeySDTLIXWDRBWASV-HNNXBMFYSA-N
MW391.23 g/mol
LogP1.63
Rot. Bonds8

About 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 138455030) has the molecular formula C19H26BNO7 and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID138455030
Molecular FormulaC19H26BNO7
Molecular Weight391.23 g/mol
Exact Mass391.18
IUPAC Name2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O
InChIInChI=1S/C19H26BNO7/c1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeySDTLIXWDRBWASV-HNNXBMFYSA-N
XLogP1.63
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 138455030) is 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O.
What is the InChIKey of 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is SDTLIXWDRBWASV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26BNO7/c1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 391.23 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 138455030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).