2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C50H64B2N10O17 — CID 160833652

About 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 160833652) has the molecular formula C50H64B2N10O17 and a molecular weight of 1098.74 g/mol. Its IUPAC name is 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 160833652
• Molecular Formula: C50H64B2N10O17
• Molecular Weight: 1098.74 g/mol
• Exact Mass: 1098.46
• IUPAC Name: 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CC(C)OC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@H]3CCNC3)nn1)C2.CCC(CC)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@H]3CCNC3)nn1)C2
• InChI: InChI=1S/C26H34BN5O8.C24H30BN5O9/c1-3-16(4-2)25(35)38-15-39-26(36)21-7-5-6-17-10-18(27(37)40-23(17)21)11-20(33)13-32-14-22(30-31-32)24(34)29-19-8-9-28-12-19;1-14(2)38-24(34)37-13-36-23(33)19-5-3-4-15-8-16(25(35)39-21(15)19)9-18(31)11-30-12-20(28-29-30)22(32)27-17-6-7-26-10-17/h5-7,14,16,18-19,28,37H,3-4,8-13,15H2,1-2H3,(H,29,34);3-5,12,14,16-17,26,35H,6-11,13H2,1-2H3,(H,27,32)/t18-,19+;16-,17+/m11/s1
• InChIKey: SHDBAXLOLNZFCU-NJDMBQFLSA-N
• XLogP: 1.40
• TPSA: 351.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.74
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 160833652) is 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(C)OC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@H]3CCNC3)nn1)C2.CCC(CC)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@H]3CCNC3)nn1)C2.

What is the InChIKey of 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is SHDBAXLOLNZFCU-NJDMBQFLSA-N. The full InChI is InChI=1S/C26H34BN5O8.C24H30BN5O9/c1-3-16(4-2)25(35)38-15-39-26(36)21-7-5-6-17-10-18(27(37)40-23(17)21)11-20(33)13-32-14-22(30-31-32)24(34)29-19-8-9-28-12-19;1-14(2)38-24(34)37-13-36-23(33)19-5-3-4-15-8-16(25(35)39-21(15)19)9-18(31)11-30-12-20(28-29-30)22(32)27-17-6-7-26-10-17/h5-7,14,16,18-19,28,37H,3-4,8-13,15H2,1-2H3,(H,29,34);3-5,12,14,16-17,26,35H,6-11,13H2,1-2H3,(H,27,32)/t18-,19+;16-,17+/m11/s1.

What are the key properties of 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 1098.74 g/mol, XLogP of 1.40, 22 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 160833652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).