[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium

C27H31FN2O4S — CID 174302593

About [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium

[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium (PubChem CID 174302593) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium
• PubChem CID: 174302593
• Molecular Formula: C27H31FN2O4S
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.20
• IUPAC Name: [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium
• SMILES: CC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](N[S+]([O-])C2CC2)[C@@H]1Cc1cccc(-c2ccccc2)c1F
• InChI: InChI=1S/C27H31FN2O4S/c1-16(34-17(2)31)27(32)30-21-13-20(14-21)26(29-35(33)22-11-12-22)24(30)15-19-9-6-10-23(25(19)28)18-7-4-3-5-8-18/h3-10,16,20-22,24,26,29H,11-15H2,1-2H3/t16-,20?,21?,24+,26+,35?/m1/s1
• InChIKey: ZJRJROYCDPLFRQ-YHNGWPKUSA-N
• XLogP: 3.76
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium?

The IUPAC name of [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium (CID 174302593) is [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium.

What is the SMILES notation for [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium?

The canonical SMILES for [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium is CC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](N[S+]([O-])C2CC2)[C@@H]1Cc1cccc(-c2ccccc2)c1F.

What is the InChIKey of [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium?

The InChIKey is ZJRJROYCDPLFRQ-YHNGWPKUSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-16(34-17(2)31)27(32)30-21-13-20(14-21)26(29-35(33)22-11-12-22)24(30)15-19-9-6-10-23(25(19)28)18-7-4-3-5-8-18/h3-10,16,20-22,24,26,29H,11-15H2,1-2H3/t16-,20?,21?,24+,26+,35?/m1/s1.

What are the key properties of [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium?

[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium has a molecular weight of 498.62 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium is sourced from PubChem (CID 174302593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).