tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate

C31H41BN2O6 — CID 58310481

About tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 58310481) has the molecular formula C31H41BN2O6 and a molecular weight of 548.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 58310481
• Molecular Formula: C31H41BN2O6
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.31
• IUPAC Name: tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1ccccc1
• InChI: InChI=1S/C31H41BN2O6/c1-29(2,3)38-28(37)33-26(22-14-9-8-10-15-22)27(36)34-18-12-17-24(34)25(35)20-21-13-11-16-23(19-21)32-39-30(4,5)31(6,7)40-32/h8-11,13-16,19,24,26H,12,17-18,20H2,1-7H3,(H,33,37)/t24-,26+/m0/s1
• InChIKey: MWTSMQVXEDDOGP-AZGAKELHSA-N
• XLogP: 4.35
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	4.35
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-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate (CID 58310481) is tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1ccccc1.

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

The InChIKey is MWTSMQVXEDDOGP-AZGAKELHSA-N. The full InChI is InChI=1S/C31H41BN2O6/c1-29(2,3)38-28(37)33-26(22-14-9-8-10-15-22)27(36)34-18-12-17-24(34)25(35)20-21-13-11-16-23(19-21)32-39-30(4,5)31(6,7)40-32/h8-11,13-16,19,24,26H,12,17-18,20H2,1-7H3,(H,33,37)/t24-,26+/m0/s1.

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

tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 548.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58310481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).