tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde

C119H158F9IN12O19 — CID 165017935

About tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde

tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde (PubChem CID 165017935) has the molecular formula C119H158F9IN12O19 and a molecular weight of 2360.54 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165017935
• Molecular Formula: C119H158F9IN12O19
• Molecular Weight: 2360.54 g/mol
• Exact Mass: 2359.08
• IUPAC Name: tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1.C[C@H]1CCC(c2ccc(F)cc2)=N1.C[C@H]1CCN(C(=O)OC(C)(C)C)C1=O.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1.Fc1ccc(I)cc1.O=CC(F)(F)F.[2H]CC.[2H]CC
• InChI: InChI=1S/C26H27FN4O5.C16H22FNO3.C15H15N3O6.2C11H14FN.C11H12FN.C10H17NO3.C6H4FI.C4H8O.C2HF3O.2C2H6.3CH4/c1-15-3-10-21(16-4-6-18(27)7-5-16)31(15)22(32)14-30-23(33)26(36-25(30)35)12-11-17-13-19(8-9-20(17)26)29-24(34)28-2;1-11(9-10-18-15(20)21-16(2,3)4)14(19)12-5-7-13(17)8-6-12;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;3*1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;1-7-5-6-11(8(7)12)9(13)14-10(2,3)4;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;/h4-9,13,15,21H,3,10-12,14H2,1-2H3,(H2,28,29,34);5-8,11H,9-10H2,1-4H3,(H,18,20);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-6,8,11,13H,2,7H2,1H3;3-6,8H,2,7H2,1H3;7H,5-6H2,1-4H3;1-4H;1-4H2;1H;2*1-2H3;3*1H4/t15-,21-,26+;11-;15-;2*8-,11-;8-;7-;;;;;;;;/m0010000......../s1/i;;;;;;;;;;2*1D
• InChIKey: KSKCPLRQQMGVRO-VWLWKGSSSA-N
• XLogP: 25.45
• TPSA: 397.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2360.54
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde (CID 165017935) is tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde is C.C.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2ccc(F)cc2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1.C[C@H]1CCC(c2ccc(F)cc2)=N1.C[C@H]1CCN(C(=O)OC(C)(C)C)C1=O.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1.C[C@H]1CC[C@@H](c2ccc(F)cc2)N1.Fc1ccc(I)cc1.O=CC(F)(F)F.[2H]CC.[2H]CC.

What is the InChIKey of tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde?

The InChIKey is KSKCPLRQQMGVRO-VWLWKGSSSA-N. The full InChI is InChI=1S/C26H27FN4O5.C16H22FNO3.C15H15N3O6.2C11H14FN.C11H12FN.C10H17NO3.C6H4FI.C4H8O.C2HF3O.2C2H6.3CH4/c1-15-3-10-21(16-4-6-18(27)7-5-16)31(15)22(32)14-30-23(33)26(36-25(30)35)12-11-17-13-19(8-9-20(17)26)29-24(34)28-2;1-11(9-10-18-15(20)21-16(2,3)4)14(19)12-5-7-13(17)8-6-12;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;3*1-8-2-7-11(13-8)9-3-5-10(12)6-4-9;1-7-5-6-11(8(7)12)9(13)14-10(2,3)4;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;/h4-9,13,15,21H,3,10-12,14H2,1-2H3,(H2,28,29,34);5-8,11H,9-10H2,1-4H3,(H,18,20);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-6,8,11,13H,2,7H2,1H3;3-6,8H,2,7H2,1H3;7H,5-6H2,1-4H3;1-4H;1-4H2;1H;2*1-2H3;3*1H4/t15-,21-,26+;11-;15-;2*8-,11-;8-;7-;;;;;;;;/m0010000......../s1/i;;;;;;;;;;2*1D;;;.

What are the key properties of tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde?

tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2360.54 g/mol, XLogP of 25.45, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(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;oxolane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165017935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).