tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C27H35BN2O5 — CID 170810474

About tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810474) has the molecular formula C27H35BN2O5 and a molecular weight of 478.40 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170810474
• Molecular Formula: C27H35BN2O5
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.26
• IUPAC Name: tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=Cc1ccc(N)c(C(=O)c2ccccc2)c1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C27H35BN2O5/c1-25(2,3)33-24(32)30-17-20(28-34-26(4,5)27(6,7)35-28)15-18-13-14-22(29)21(16-18)23(31)19-11-9-8-10-12-19/h8-16H,17,29H2,1-7H3,(H,30,32)
• InChIKey: QERXQYRCJXRZSG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810474) is tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1ccc(N)c(C(=O)c2ccccc2)c1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is QERXQYRCJXRZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BN2O5/c1-25(2,3)33-24(32)30-17-20(28-34-26(4,5)27(6,7)35-28)15-18-13-14-22(29)21(16-18)23(31)19-11-9-8-10-12-19/h8-16H,17,29H2,1-7H3,(H,30,32).

What are the key properties of tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 478.40 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).