methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C19H19BrN4O3 — CID 134422252

About methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 134422252) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 134422252
• Molecular Formula: C19H19BrN4O3
• Molecular Weight: 431.29 g/mol
• Exact Mass: 430.06
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(Br)cc2)[nH]1
• InChI: InChI=1S/C19H19BrN4O3/c1-27-19(26)22-12-17(25)24-10-2-3-16(24)18-21-11-15(23-18)9-6-13-4-7-14(20)8-5-13/h4-5,7-8,11,16H,2-3,10,12H2,1H3,(H,21,23)(H,22,26)/t16-/m0/s1
• InChIKey: ODWUADJRLWCXDE-INIZCTEOSA-N
• XLogP: 2.59
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.29
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 134422252) is methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(Br)cc2)[nH]1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is ODWUADJRLWCXDE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-27-19(26)22-12-17(25)24-10-2-3-16(24)18-21-11-15(23-18)9-6-13-4-7-14(20)8-5-13/h4-5,7-8,11,16H,2-3,10,12H2,1H3,(H,21,23)(H,22,26)/t16-/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 431.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[2-(4-bromophenyl)ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).