2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H26BrFN4O3 — CID 130401015

About 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130401015) has the molecular formula C21H26BrFN4O3 and a molecular weight of 481.37 g/mol. Its IUPAC name is 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130401015
• Molecular Formula: C21H26BrFN4O3
• Molecular Weight: 481.37 g/mol
• Exact Mass: 480.12
• IUPAC Name: 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCCF)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
• InChI: InChI=1S/C21H26BrFN4O3/c1-13(2)18(26-21(29)30-11-9-23)20(28)27-10-3-4-17(27)19-24-12-16(25-19)14-5-7-15(22)8-6-14/h5-8,12-13,17-18H,3-4,9-11H2,1-2H3,(H,24,25)(H,26,29)/t17-,18-/m0/s1
• InChIKey: BKVLXEACFNPZSN-ROUUACIJSA-N
• XLogP: 4.22
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.37
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130401015) is 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCCF)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.

What is the InChIKey of 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BKVLXEACFNPZSN-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26BrFN4O3/c1-13(2)18(26-21(29)30-11-9-23)20(28)27-10-3-4-17(27)19-24-12-16(25-19)14-5-7-15(22)8-6-14/h5-8,12-13,17-18H,3-4,9-11H2,1-2H3,(H,24,25)(H,26,29)/t17-,18-/m0/s1.

What are the key properties of 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 481.37 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).