(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid

C54H62Cl2F2N8O11 — CID 165026686

About (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid

(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid (PubChem CID 165026686) has the molecular formula C54H62Cl2F2N8O11 and a molecular weight of 1108.04 g/mol. Its IUPAC name is (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid.

Molecular Properties

• Compound Name: (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
• PubChem CID: 165026686
• Molecular Formula: C54H62Cl2F2N8O11
• Molecular Weight: 1108.04 g/mol
• Exact Mass: 1106.39
• IUPAC Name: (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
• SMILES: C.C.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)c(Cl)c2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.C[C@H]1CC[C@@H](c2ccc(F)c(Cl)c2)N1
• InChI: InChI=1S/C26H26ClFN4O5.C15H15N3O6.C11H13ClFN.2CH4/c1-14-3-8-21(16-4-7-20(28)19(27)12-16)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-6-18(15)26)30-24(35)29-2;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;1-7-2-5-11(14-7)8-3-4-10(13)9(12)6-8;;/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,29,30,35);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);3-4,6-7,11,14H,2,5H2,1H3;2*1H4/t14-,21-,26+;15-;7-,11-;;/m010../s1
• InChIKey: LZQCDOPRVZVTPS-ZREGPFHZSA-N
• XLogP: 9.31
• TPSA: 245.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1108.04
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The IUPAC name of (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid (CID 165026686) is (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid.

What is the SMILES notation for (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The canonical SMILES for (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid is C.C.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)c(Cl)c2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.C[C@H]1CC[C@@H](c2ccc(F)c(Cl)c2)N1.

What is the InChIKey of (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

The InChIKey is LZQCDOPRVZVTPS-ZREGPFHZSA-N. The full InChI is InChI=1S/C26H26ClFN4O5.C15H15N3O6.C11H13ClFN.2CH4/c1-14-3-8-21(16-4-7-20(28)19(27)12-16)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-6-18(15)26)30-24(35)29-2;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;1-7-2-5-11(14-7)8-3-4-10(13)9(12)6-8;;/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,29,30,35);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);3-4,6-7,11,14H,2,5H2,1H3;2*1H4/t14-,21-,26+;15-;7-,11-;;/m010../s1.

What are the key properties of (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid?

(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid has a molecular weight of 1108.04 g/mol, XLogP of 9.31, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid is sourced from PubChem (CID 165026686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).