2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C20H24BNO7 — CID 140739704

IUPAC2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESC#CCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C20H24BNO7/c1-5-6-10-16(23)22-15-11-13-8-7-9-14(17(13)29-21(15)26)18(24)27-12-28-19(25)20(2,3)4/h1,7-9,15,26H,6,10-12H2,2-4H3,(H,22,23)/t15-/m0/s1
InChIKeyYEEXJFNHFZENJE-HNNXBMFYSA-N
MW401.22 g/mol
LogP1.24
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140739704) has the molecular formula C20H24BNO7 and a molecular weight of 401.22 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140739704
Molecular FormulaC20H24BNO7
Molecular Weight401.22 g/mol
Exact Mass401.16
IUPAC Name2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESC#CCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
InChIInChI=1S/C20H24BNO7/c1-5-6-10-16(23)22-15-11-13-8-7-9-14(17(13)29-21(15)26)18(24)27-12-28-19(25)20(2,3)4/h1,7-9,15,26H,6,10-12H2,2-4H3,(H,22,23)/t15-/m0/s1
InChIKeyYEEXJFNHFZENJE-HNNXBMFYSA-N
XLogP1.24
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 51.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140739704) is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is C#CCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is YEEXJFNHFZENJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24BNO7/c1-5-6-10-16(23)22-15-11-13-8-7-9-14(17(13)29-21(15)26)18(24)27-12-28-19(25)20(2,3)4/h1,7-9,15,26H,6,10-12H2,2-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 401.22 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140739704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).