[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate

C27H40F2N2O5 — CID 69194264

About [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate

[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 69194264) has the molecular formula C27H40F2N2O5 and a molecular weight of 510.62 g/mol. Its IUPAC name is [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

• Compound Name: [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
• PubChem CID: 69194264
• Molecular Formula: C27H40F2N2O5
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.29
• IUPAC Name: [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate
• SMILES: CCCC[C@H]1CCN(C(C)C(=O)O[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O
• InChI: InChI=1S/C27H40F2N2O5/c1-4-6-7-19-8-9-31(26(19)33)17(3)27(34)36-24(13-18-11-20(28)14-21(29)12-18)25(32)23-15-22(16-30-23)35-10-5-2/h11-12,14,17,19,22-25,30,32H,4-10,13,15-16H2,1-3H3/t17?,19-,22+,23+,24-,25-/m0/s1
• InChIKey: KJSVCSMCKIXXNU-NPPAIANOSA-N
• XLogP: 3.36
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?

The IUPAC name of [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate (CID 69194264) is [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate.

What is the SMILES notation for [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?

The canonical SMILES for [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate is CCCC[C@H]1CCN(C(C)C(=O)O[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O.

What is the InChIKey of [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?

The InChIKey is KJSVCSMCKIXXNU-NPPAIANOSA-N. The full InChI is InChI=1S/C27H40F2N2O5/c1-4-6-7-19-8-9-31(26(19)33)17(3)27(34)36-24(13-18-11-20(28)14-21(29)12-18)25(32)23-15-22(16-30-23)35-10-5-2/h11-12,14,17,19,22-25,30,32H,4-10,13,15-16H2,1-3H3/t17?,19-,22+,23+,24-,25-/m0/s1.

What are the key properties of [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate?

[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 510.62 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl] 2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 69194264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).