benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C60H62F8N6O13 — CID 158560018

About benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 158560018) has the molecular formula C60H62F8N6O13 and a molecular weight of 1227.17 g/mol. Its IUPAC name is benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
• PubChem CID: 158560018
• Molecular Formula: C60H62F8N6O13
• Molecular Weight: 1227.17 g/mol
• Exact Mass: 1226.42
• IUPAC Name: benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
• SMILES: NC[C@H]1N(C(=O)OCc2ccccc2)CCC1(F)F.O=C(O)[C@H]1N(C(=O)OCc2ccccc2)CCC1(F)F.O=C(OCc1ccccc1)N1CCC(F)(F)[C@H]1CO.O=C1c2ccccc2C(=O)N1C[C@H]1N(C(=O)OCc2ccccc2)CCC1(F)F
• InChI: InChI=1S/C21H18F2N2O4.C13H16F2N2O2.C13H13F2NO4.C13H15F2NO3/c22-21(23)10-11-24(20(28)29-13-14-6-2-1-3-7-14)17(21)12-25-18(26)15-8-4-5-9-16(15)19(25)27;14-13(15)6-7-17(11(13)8-16)12(18)19-9-10-4-2-1-3-5-10;14-13(15)6-7-16(10(13)11(17)18)12(19)20-8-9-4-2-1-3-5-9;14-13(15)6-7-16(11(13)8-17)12(18)19-9-10-4-2-1-3-5-10/h1-9,17H,10-13H2;1-5,11H,6-9,16H2;1-5,10H,6-8H2,(H,17,18);1-5,11,17H,6-9H2/t17-;11-;10-;11-/m1111/s1
• InChIKey: HQTNJIQZEXNTFW-VCWSXELSSA-N
• XLogP: 9.46
• TPSA: 239.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.17
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?

The IUPAC name of benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 158560018) is benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is NC[C@H]1N(C(=O)OCc2ccccc2)CCC1(F)F.O=C(O)[C@H]1N(C(=O)OCc2ccccc2)CCC1(F)F.O=C(OCc1ccccc1)N1CCC(F)(F)[C@H]1CO.O=C1c2ccccc2C(=O)N1C[C@H]1N(C(=O)OCc2ccccc2)CCC1(F)F.

What is the InChIKey of benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?

The InChIKey is HQTNJIQZEXNTFW-VCWSXELSSA-N. The full InChI is InChI=1S/C21H18F2N2O4.C13H16F2N2O2.C13H13F2NO4.C13H15F2NO3/c22-21(23)10-11-24(20(28)29-13-14-6-2-1-3-7-14)17(21)12-25-18(26)15-8-4-5-9-16(15)19(25)27;14-13(15)6-7-17(11(13)8-16)12(18)19-9-10-4-2-1-3-5-10;14-13(15)6-7-16(10(13)11(17)18)12(19)20-8-9-4-2-1-3-5-9;14-13(15)6-7-16(11(13)8-17)12(18)19-9-10-4-2-1-3-5-10/h1-9,17H,10-13H2;1-5,11H,6-9,16H2;1-5,10H,6-8H2,(H,17,18);1-5,11,17H,6-9H2/t17-;11-;10-;11-/m1111/s1.

What are the key properties of benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?

benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 1227.17 g/mol, XLogP of 9.46, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate;benzyl (2R)-3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-difluoropyrrolidine-1-carboxylate;(2R)-3,3-difluoro-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158560018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).