N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide

C27H31F2N3O4 — CID 70336631

About N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 70336631) has the molecular formula C27H31F2N3O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide
• PubChem CID: 70336631
• Molecular Formula: C27H31F2N3O4
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.23
• IUPAC Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide
• SMILES: C=CCC1C(=O)NCC1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Oc2ccccc2)CN1
• InChI: InChI=1S/C27H31F2N3O4/c1-2-6-21-22(15-31-26(21)34)27(35)32-24(11-16-9-17(28)12-18(29)10-16)25(33)23-13-20(14-30-23)36-19-7-4-3-5-8-19/h2-5,7-10,12,20-25,30,33H,1,6,11,13-15H2,(H,31,34)(H,32,35)/t20-,21?,22?,23-,24+,25-/m1/s1
• InChIKey: JZIWPFNQJHQJKW-MOROBIHBSA-N
• XLogP: 2.10
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide (CID 70336631) is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide is C=CCC1C(=O)NCC1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Oc2ccccc2)CN1.

What is the InChIKey of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide?

The InChIKey is JZIWPFNQJHQJKW-MOROBIHBSA-N. The full InChI is InChI=1S/C27H31F2N3O4/c1-2-6-21-22(15-31-26(21)34)27(35)32-24(11-16-9-17(28)12-18(29)10-16)25(33)23-13-20(14-30-23)36-19-7-4-3-5-8-19/h2-5,7-10,12,20-25,30,33H,1,6,11,13-15H2,(H,31,34)(H,32,35)/t20-,21?,22?,23-,24+,25-/m1/s1.

What are the key properties of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide?

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 499.56 g/mol, XLogP of 2.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-4-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 70336631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).