tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C24H35BrFN3O5 — CID 170584228

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 170584228) has the molecular formula C24H35BrFN3O5 and a molecular weight of 544.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 170584228
• Molecular Formula: C24H35BrFN3O5
• Molecular Weight: 544.46 g/mol
• Exact Mass: 543.17
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Br)c(F)c1
• InChI: InChI=1S/C24H35BrFN3O5/c1-13(14-8-9-16(25)17(26)10-14)27-20(31)18-11-15(30)12-29(18)21(32)19(23(2,3)4)28-22(33)34-24(5,6)7/h8-10,13,15,18-19,30H,11-12H2,1-7H3,(H,27,31)(H,28,33)/t13-,15+,18-,19+/m0/s1
• InChIKey: CHUIVCREWZVXSH-ARKSPBFVSA-N
• XLogP: 3.67
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 170584228) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Br)c(F)c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CHUIVCREWZVXSH-ARKSPBFVSA-N. The full InChI is InChI=1S/C24H35BrFN3O5/c1-13(14-8-9-16(25)17(26)10-14)27-20(31)18-11-15(30)12-29(18)21(32)19(23(2,3)4)28-22(33)34-24(5,6)7/h8-10,13,15,18-19,30H,11-12H2,1-7H3,(H,27,31)(H,28,33)/t13-,15+,18-,19+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 544.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170584228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).