tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate

C25H35BClN3O5 — CID 143103066

About tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate

tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate (PubChem CID 143103066) has the molecular formula C25H35BClN3O5 and a molecular weight of 503.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate
• PubChem CID: 143103066
• Molecular Formula: C25H35BClN3O5
• Molecular Weight: 503.84 g/mol
• Exact Mass: 503.24
• IUPAC Name: tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate
• SMILES: C=Cc1c(CC(COc2cnc(Cl)c(B3OCC(C)(C)CO3)c2)NC(=O)OC(C)(C)C)c[nH]c1C
• InChI: InChI=1S/C25H35BClN3O5/c1-8-20-16(2)28-11-17(20)9-18(30-23(31)35-24(3,4)5)13-32-19-10-21(22(27)29-12-19)26-33-14-25(6,7)15-34-26/h8,10-12,18,28H,1,9,13-15H2,2-7H3,(H,30,31)
• InChIKey: TUOOJLPXPGCQLK-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 94.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.84
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate (CID 143103066) is tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate is C=Cc1c(CC(COc2cnc(Cl)c(B3OCC(C)(C)CO3)c2)NC(=O)OC(C)(C)C)c[nH]c1C.

What is the InChIKey of tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate?

The InChIKey is TUOOJLPXPGCQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BClN3O5/c1-8-20-16(2)28-11-17(20)9-18(30-23(31)35-24(3,4)5)13-32-19-10-21(22(27)29-12-19)26-33-14-25(6,7)15-34-26/h8,10-12,18,28H,1,9,13-15H2,2-7H3,(H,30,31).

What are the key properties of tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate?

tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate has a molecular weight of 503.84 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]oxy]-3-(4-ethenyl-5-methyl-1H-pyrrol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 143103066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).