tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate

C31H44BN3O6 — CID 162255696

About tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate

tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate (PubChem CID 162255696) has the molecular formula C31H44BN3O6 and a molecular weight of 565.52 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate
• PubChem CID: 162255696
• Molecular Formula: C31H44BN3O6
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.33
• IUPAC Name: tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate
• SMILES: CCCn1cc(C(=O)C[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)nn1
• InChI: InChI=1S/C31H44BN3O6/c1-9-13-35-18-23(33-34-35)24(36)17-21(32-40-26-16-20-15-25(30(20,5)6)31(26,7)41-32)14-19-11-10-12-22(27(19)38-8)28(37)39-29(2,3)4/h10-12,18,20-21,25-26H,9,13-17H2,1-8H3/t20-,21+,25-,26+,31-/m0/s1
• InChIKey: LABMFVSAWPOKEG-UWIYKQGGSA-N
• XLogP: 5.57
• TPSA: 101.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate?

The IUPAC name of tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate (CID 162255696) is tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate.

What is the SMILES notation for tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate?

The canonical SMILES for tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate is CCCn1cc(C(=O)C[C@@H](Cc2cccc(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)nn1.

What is the InChIKey of tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate?

The InChIKey is LABMFVSAWPOKEG-UWIYKQGGSA-N. The full InChI is InChI=1S/C31H44BN3O6/c1-9-13-35-18-23(33-34-35)24(36)17-21(32-40-26-16-20-15-25(30(20,5)6)31(26,7)41-32)14-19-11-10-12-22(27(19)38-8)28(37)39-29(2,3)4/h10-12,18,20-21,25-26H,9,13-17H2,1-8H3/t20-,21+,25-,26+,31-/m0/s1.

What are the key properties of tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate?

tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate has a molecular weight of 565.52 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methoxy-3-[(2R)-4-oxo-4-(1-propyltriazol-4-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]benzoate is sourced from PubChem (CID 162255696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).