methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C28H38BN3O6 — CID 140809241

About methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 140809241) has the molecular formula C28H38BN3O6 and a molecular weight of 523.44 g/mol. Its IUPAC name is methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 140809241
• Molecular Formula: C28H38BN3O6
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.29
• IUPAC Name: methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C1CCOC1
• InChI: InChI=1S/C28H38BN3O6/c1-27(2)28(3,4)38-29(37-27)21-10-8-18(9-11-21)20-15-22(30-16-20)23-7-6-13-32(23)25(33)24(31-26(34)35-5)19-12-14-36-17-19/h8-11,16,19,23-24H,6-7,12-15,17H2,1-5H3,(H,31,34)/t19?,23-,24?/m0/s1
• InChIKey: ADOTZSJGJICWBJ-JWLIYLPMSA-N
• XLogP: 2.92
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 140809241) is methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

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

The canonical SMILES for methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C1CCOC1.

What is the InChIKey of methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is ADOTZSJGJICWBJ-JWLIYLPMSA-N. The full InChI is InChI=1S/C28H38BN3O6/c1-27(2)28(3,4)38-29(37-27)21-10-8-18(9-11-21)20-15-22(30-16-20)23-7-6-13-32(23)25(33)24(31-26(34)35-5)19-12-14-36-17-19/h8-11,16,19,23-24H,6-7,12-15,17H2,1-5H3,(H,31,34)/t19?,23-,24?/m0/s1.

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

methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 523.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-oxo-1-(oxolan-3-yl)-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 140809241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).