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

C21H25BrF2N4O4 — CID 59610205

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610205) has the molecular formula C21H25BrF2N4O4 and a molecular weight of 515.36 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59610205
• Molecular Formula: C21H25BrF2N4O4
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.10
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C21H25BrF2N4O4/c1-11(2)17(27-21(30)31-3)19(29)28-10-14(32-20(23)24)8-16(28)18-25-9-15(26-18)12-4-6-13(22)7-5-12/h4-7,9,11,14,16-17,20H,8,10H2,1-3H3,(H,25,26)(H,27,30)/t14-,16-,17-/m0/s1
• InChIKey: YSMZESFXUXIBKR-XIRDDKMYSA-N
• XLogP: 4.10
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610205) is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.

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

The InChIKey is YSMZESFXUXIBKR-XIRDDKMYSA-N. The full InChI is InChI=1S/C21H25BrF2N4O4/c1-11(2)17(27-21(30)31-3)19(29)28-10-14(32-20(23)24)8-16(28)18-25-9-15(26-18)12-4-6-13(22)7-5-12/h4-7,9,11,14,16-17,20H,8,10H2,1-3H3,(H,25,26)(H,27,30)/t14-,16-,17-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 515.36 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59610205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).