benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane

C62H66BrF2N6O5P — CID 161181725

About benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane

benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane (PubChem CID 161181725) has the molecular formula C62H66BrF2N6O5P and a molecular weight of 1124.12 g/mol. Its IUPAC name is benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane.

Molecular Properties

• Compound Name: benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane
• PubChem CID: 161181725
• Molecular Formula: C62H66BrF2N6O5P
• Molecular Weight: 1124.12 g/mol
• Exact Mass: 1122.40
• IUPAC Name: benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane
• SMILES: BrP(Cc1ccc2c(n1)NCCC2)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCc1ccccc1)N1CC[C@](F)(/C=C/c2ccc3c(n2)NCCC3)C1.O=C(OCc1ccccc1)N1CC[C@](F)(CO)C1
• InChI: InChI=1S/C27H26BrN2P.C22H24FN3O2.C13H16FNO3/c28-31(24-12-4-1-5-13-24,25-14-6-2-7-15-25,26-16-8-3-9-17-26)21-23-19-18-22-11-10-20-29-27(22)30-23;23-22(11-10-19-9-8-18-7-4-13-24-20(18)25-19)12-14-26(16-22)21(27)28-15-17-5-2-1-3-6-17;14-13(10-16)6-7-15(9-13)12(17)18-8-11-4-2-1-3-5-11/h1-9,12-19H,10-11,20-21H2,(H,29,30);1-3,5-6,8-11H,4,7,12-16H2,(H,24,25);1-5,16H,6-10H2/b;11-10+;/t;22-;13-/m.11/s1
• InChIKey: USNWYWCIBMMWPT-NSAIBNDRSA-N
• XLogP: 11.71
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.12
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane?

The IUPAC name of benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane (CID 161181725) is benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane.

What is the SMILES notation for benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane?

The canonical SMILES for benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane is BrP(Cc1ccc2c(n1)NCCC2)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCc1ccccc1)N1CC[C@](F)(/C=C/c2ccc3c(n2)NCCC3)C1.O=C(OCc1ccccc1)N1CC[C@](F)(CO)C1.

What is the InChIKey of benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane?

The InChIKey is USNWYWCIBMMWPT-NSAIBNDRSA-N. The full InChI is InChI=1S/C27H26BrN2P.C22H24FN3O2.C13H16FNO3/c28-31(24-12-4-1-5-13-24,25-14-6-2-7-15-25,26-16-8-3-9-17-26)21-23-19-18-22-11-10-20-29-27(22)30-23;23-22(11-10-19-9-8-18-7-4-13-24-20(18)25-19)12-14-26(16-22)21(27)28-15-17-5-2-1-3-6-17;14-13(10-16)6-7-15(9-13)12(17)18-8-11-4-2-1-3-5-11/h1-9,12-19H,10-11,20-21H2,(H,29,30);1-3,5-6,8-11H,4,7,12-16H2,(H,24,25);1-5,16H,6-10H2/b;11-10+;/t;22-;13-/m.11/s1.

What are the key properties of benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane?

benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane has a molecular weight of 1124.12 g/mol, XLogP of 11.71, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (3S)-3-fluoro-3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;bromo-triphenyl-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-λ5-phosphane is sourced from PubChem (CID 161181725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).