methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate

C30H41BN2O6 — CID 140809155

About methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 140809155) has the molecular formula C30H41BN2O6 and a molecular weight of 536.48 g/mol. Its IUPAC name is methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 140809155
• Molecular Formula: C30H41BN2O6
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.31
• IUPAC Name: methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=CC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C1CCOCC1
• InChI: InChI=1S/C30H41BN2O6/c1-29(2)30(3,4)39-31(38-29)24-12-10-20(11-13-24)22-8-9-23(19-22)25-7-6-16-33(25)27(34)26(32-28(35)36-5)21-14-17-37-18-15-21/h8-13,21,25-26H,6-7,14-19H2,1-5H3,(H,32,35)
• InChIKey: FSEJVOFKJLONGL-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	3.84
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 methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 140809155) is methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=CC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C1CCOCC1.

What is the InChIKey of methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is FSEJVOFKJLONGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BN2O6/c1-29(2)30(3,4)39-31(38-29)24-12-10-20(11-13-24)22-8-9-23(19-22)25-7-6-16-33(25)27(34)26(32-28(35)36-5)21-14-17-37-18-15-21/h8-13,21,25-26H,6-7,14-19H2,1-5H3,(H,32,35).

What are the key properties of methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate?

methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 536.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(oxan-4-yl)-2-oxo-2-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 140809155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).