tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C31H38BClN4O6 — CID 166515493

About tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 166515493) has the molecular formula C31H38BClN4O6 and a molecular weight of 608.93 g/mol. Its IUPAC name is tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 166515493
• Molecular Formula: C31H38BClN4O6
• Molecular Weight: 608.93 g/mol
• Exact Mass: 608.26
• IUPAC Name: tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cnc2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3Cl)ccn2c1=O)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C31H38BClN4O6/c1-29(2,3)41-28(40)36(18-21-11-12-25(38)35-21)17-20-16-34-24-15-19(13-14-37(24)27(20)39)22-9-8-10-23(26(22)33)32-42-30(4,5)31(6,7)43-32/h8-10,13-16,21H,11-12,17-18H2,1-7H3,(H,35,38)/t21-/m0/s1
• InChIKey: VXPDIIYNUYJGNL-NRFANRHFSA-N
• XLogP: 4.33
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.93
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 166515493) is tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cnc2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3Cl)ccn2c1=O)C[C@@H]1CCC(=O)N1.

What is the InChIKey of tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is VXPDIIYNUYJGNL-NRFANRHFSA-N. The full InChI is InChI=1S/C31H38BClN4O6/c1-29(2,3)41-28(40)36(18-21-11-12-25(38)35-21)17-20-16-34-24-15-19(13-14-37(24)27(20)39)22-9-8-10-23(26(22)33)32-42-30(4,5)31(6,7)43-32/h8-10,13-16,21H,11-12,17-18H2,1-7H3,(H,35,38)/t21-/m0/s1.

What are the key properties of tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 608.93 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 166515493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).