benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid

C124H121F12N3O16 — CID 158709542

About benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid

benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid (PubChem CID 158709542) has the molecular formula C124H121F12N3O16 and a molecular weight of 2137.31 g/mol. Its IUPAC name is benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid
• PubChem CID: 158709542
• Molecular Formula: C124H121F12N3O16
• Molecular Weight: 2137.31 g/mol
• Exact Mass: 2135.86
• IUPAC Name: benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid
• SMILES: C=C1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1.C=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1.O=C(OCc1ccccc1)[C@@H]1CC(N2C[C@@H]3CC2CO3)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F.O=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/3C24H25F2NO3.C20H18F2O2.C19H16F2O3.C13H12F2O2/c3*25-16-6-7-20(23(26)8-16)21-10-17(27-12-19-9-18(27)14-29-19)11-22(21)24(28)30-13-15-4-2-1-3-5-15;1-13-9-17(16-8-7-15(21)11-19(16)22)18(10-13)20(23)24-12-14-5-3-2-4-6-14;20-13-6-7-15(18(21)8-13)16-9-14(22)10-17(16)19(23)24-11-12-4-2-1-3-5-12;1-7-4-10(11(5-7)13(16)17)9-3-2-8(14)6-12(9)15/h3*1-8,17-19,21-22H,9-14H2;2-8,11,17-18H,1,9-10,12H2;1-8,16-17H,9-11H2;2-3,6,10-11H,1,4-5H2,(H,16,17)/t17?,18?,19-,21-,22+;17-,18+,19+,21+,22-;17-,18-,19-,21-,22+;17-,18+;16-,17+;10-,11+/m010000/s1
• InChIKey: IINWUROMSONINU-FCSVODHISA-N
• XLogP: 23.76
• TPSA: 223.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.31
LogP ≤ 5	23.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid?

The IUPAC name of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid (CID 158709542) is benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid.

What is the SMILES notation for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid?

The canonical SMILES for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid is C=C1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1.C=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1.O=C(OCc1ccccc1)[C@@H]1CC(N2C[C@@H]3CC2CO3)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F.O=C(OCc1ccccc1)[C@@H]1C[C@H](N2C[C@@H]3C[C@H]2CO3)C[C@H]1c1ccc(F)cc1F.O=C1C[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)C1.

What is the InChIKey of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid?

The InChIKey is IINWUROMSONINU-FCSVODHISA-N. The full InChI is InChI=1S/3C24H25F2NO3.C20H18F2O2.C19H16F2O3.C13H12F2O2/c3*25-16-6-7-20(23(26)8-16)21-10-17(27-12-19-9-18(27)14-29-19)11-22(21)24(28)30-13-15-4-2-1-3-5-15;1-13-9-17(16-8-7-15(21)11-19(16)22)18(10-13)20(23)24-12-14-5-3-2-4-6-14;20-13-6-7-15(18(21)8-13)16-9-14(22)10-17(16)19(23)24-11-12-4-2-1-3-5-12;1-7-4-10(11(5-7)13(16)17)9-3-2-8(14)6-12(9)15/h3*1-8,17-19,21-22H,9-14H2;2-8,11,17-18H,1,9-10,12H2;1-8,16-17H,9-11H2;2-3,6,10-11H,1,4-5H2,(H,16,17)/t17?,18?,19-,21-,22+;17-,18+,19+,21+,22-;17-,18-,19-,21-,22+;17-,18+;16-,17+;10-,11+/m010000/s1.

What are the key properties of benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid?

benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid has a molecular weight of 2137.31 g/mol, XLogP of 23.76, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;benzyl (1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylate;trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate;trans-(1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylic acid is sourced from PubChem (CID 158709542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).