tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline

C110H127Cl5F9N7O21 — CID 164980916

About tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline

tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline (PubChem CID 164980916) has the molecular formula C110H127Cl5F9N7O21 and a molecular weight of 2231.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline
• PubChem CID: 164980916
• Molecular Formula: C110H127Cl5F9N7O21
• Molecular Weight: 2231.50 g/mol
• Exact Mass: 2227.74
• IUPAC Name: tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline
• SMILES: CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Cl)c3n2CCC3)CCC(CC(=O)OC(C)(C)C)CC1.CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(F)c(F)c(F)c3)c3n2CCC3)CCC(CC(=O)O)CC1.CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(F)c(F)c(F)c3)c3n2CCC3)CCC(CC(=O)OC(C)(C)C)CC1.CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCC(CC(=O)OC(C)(C)C)CC1.Nc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C30H34ClF3N2O5.C26H26ClF3N2O5.C24H31Cl2NO5.C24H32ClNO6.C6H4F3N/c1-29(2,3)41-22(38)12-16-7-9-30(4,10-8-16)15-21(37)27(39)26-24(31)23(20-6-5-11-36(20)26)28(40)35-17-13-18(32)25(34)19(33)14-17;1-26(6-4-13(5-7-26)9-19(34)35)12-18(33)24(36)23-21(27)20(17-3-2-8-32(17)23)25(37)31-14-10-15(28)22(30)16(29)11-14;1-23(2,3)32-17(29)12-14-7-9-24(4,10-8-14)13-16(28)21(30)20-19(25)18(22(26)31)15-6-5-11-27(15)20;1-23(2,3)32-17(28)12-14-7-9-24(4,10-8-14)13-16(27)21(29)20-19(25)18(22(30)31)15-6-5-11-26(15)20;7-4-1-3(10)2-5(8)6(4)9/h13-14,16H,5-12,15H2,1-4H3,(H,35,40);10-11,13H,2-9,12H2,1H3,(H,31,37)(H,34,35);14H,5-13H2,1-4H3;14H,5-13H2,1-4H3,(H,30,31);1-2H,10H2
• InChIKey: FLVWVZOAVWVYOF-UHFFFAOYSA-N
• XLogP: 24.48
• TPSA: 411.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.50
LogP ≤ 5	24.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline?

The IUPAC name of tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline (CID 164980916) is tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline.

What is the SMILES notation for tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline?

The canonical SMILES for tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline is CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Cl)c3n2CCC3)CCC(CC(=O)OC(C)(C)C)CC1.CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(F)c(F)c(F)c3)c3n2CCC3)CCC(CC(=O)O)CC1.CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(F)c(F)c(F)c3)c3n2CCC3)CCC(CC(=O)OC(C)(C)C)CC1.CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCC(CC(=O)OC(C)(C)C)CC1.Nc1cc(F)c(F)c(F)c1.

What is the InChIKey of tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline?

The InChIKey is FLVWVZOAVWVYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N2O5.C26H26ClF3N2O5.C24H31Cl2NO5.C24H32ClNO6.C6H4F3N/c1-29(2,3)41-22(38)12-16-7-9-30(4,10-8-16)15-21(37)27(39)26-24(31)23(20-6-5-11-36(20)26)28(40)35-17-13-18(32)25(34)19(33)14-17;1-26(6-4-13(5-7-26)9-19(34)35)12-18(33)24(36)23-21(27)20(17-3-2-8-32(17)23)25(37)31-14-10-15(28)22(30)16(29)11-14;1-23(2,3)32-17(29)12-14-7-9-24(4,10-8-14)13-16(28)21(30)20-19(25)18(22(26)31)15-6-5-11-27(15)20;1-23(2,3)32-17(28)12-14-7-9-24(4,10-8-14)13-16(27)21(29)20-19(25)18(22(30)31)15-6-5-11-26(15)20;7-4-1-3(10)2-5(8)6(4)9/h13-14,16H,5-12,15H2,1-4H3,(H,35,40);10-11,13H,2-9,12H2,1H3,(H,31,37)(H,34,35);14H,5-13H2,1-4H3;14H,5-13H2,1-4H3,(H,30,31);1-2H,10H2.

What are the key properties of tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline?

tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline has a molecular weight of 2231.50 g/mol, XLogP of 24.48, 30 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[3-(1-carbonochloridoyl-2-chloro-6,7-dihydro-5H-pyrrolizin-3-yl)-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;tert-butyl 2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;2-[4-[3-[2-chloro-1-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;3,4,5-trifluoroaniline is sourced from PubChem (CID 164980916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).