tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate

C25H40BN3O5 — CID 175966667

About tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate (PubChem CID 175966667) has the molecular formula C25H40BN3O5 and a molecular weight of 473.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
• PubChem CID: 175966667
• Molecular Formula: C25H40BN3O5
• Molecular Weight: 473.42 g/mol
• Exact Mass: 473.31
• IUPAC Name: tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
• SMILES: CN1CCCCN1C(=O)[C@H](Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H40BN3O5/c1-23(2,3)32-22(31)27-20(21(30)29-15-10-9-14-28(29)8)17-18-12-11-13-19(16-18)26-33-24(4,5)25(6,7)34-26/h11-13,16,20H,9-10,14-15,17H2,1-8H3,(H,27,31)/t20-/m0/s1
• InChIKey: RKAGIIYOFKGDKI-FQEVSTJZSA-N
• XLogP: 2.89
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate (CID 175966667) is tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate is CN1CCCCN1C(=O)[C@H](Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?

The InChIKey is RKAGIIYOFKGDKI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H40BN3O5/c1-23(2,3)32-22(31)27-20(21(30)29-15-10-9-14-28(29)8)17-18-12-11-13-19(16-18)26-33-24(4,5)25(6,7)34-26/h11-13,16,20H,9-10,14-15,17H2,1-8H3,(H,27,31)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate has a molecular weight of 473.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 175966667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).