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

C186H235Cl7F6N10O40 — CID 165108615

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

tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate) (PubChem CID 165108615) has the molecular formula C186H235Cl7F6N10O40 and a molecular weight of 3613.11 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate).

Molecular Properties

• Compound Name: tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate)
• PubChem CID: 165108615
• Molecular Formula: C186H235Cl7F6N10O40
• Molecular Weight: 3613.11 g/mol
• Exact Mass: 3607.44
• IUPAC Name: tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate)
• SMILES: CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CCC(CC(=O)O)CC1.CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(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.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C30H35ClF2N2O5.C26H27ClF2N2O5.4C25H34ClNO6.C24H32ClNO6.C6H5F2N/c1-29(2,3)40-23(37)14-17-9-11-30(4,12-10-17)16-22(36)27(38)26-25(31)24(21-6-5-13-35(21)26)28(39)34-18-7-8-19(32)20(33)15-18;1-26(8-6-14(7-9-26)11-20(33)34)13-19(32)24(35)23-22(27)21(18-3-2-10-31(18)23)25(36)30-15-4-5-16(28)17(29)12-15;4*1-24(2,3)33-18(29)13-15-8-10-25(4,11-9-15)14-17(28)22(30)21-20(26)19(23(31)32-5)16-7-6-12-27(16)21;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;7-5-2-1-4(9)3-6(5)8/h7-8,15,17H,5-6,9-14,16H2,1-4H3,(H,34,39);4-5,12,14H,2-3,6-11,13H2,1H3,(H,30,36)(H,33,34);4*15H,6-14H2,1-5H3;14H,5-13H2,1-4H3,(H,30,31);1-3H,9H2
• InChIKey: ZOMXKKQEKGKWHR-UHFFFAOYSA-N
• XLogP: 38.30
• TPSA: 695.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 51
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3613.11
LogP ≤ 5	38.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate)?

The IUPAC name of tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate) (CID 165108615) is tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate).

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

The canonical SMILES for tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate) is CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CCC(CC(=O)O)CC1.CC1(CC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(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.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.COC(=O)c1c(Cl)c(C(=O)C(=O)CC2(C)CCC(CC(=O)OC(C)(C)C)CC2)n2c1CCC2.Nc1ccc(F)c(F)c1.

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

The InChIKey is ZOMXKKQEKGKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF2N2O5.C26H27ClF2N2O5.4C25H34ClNO6.C24H32ClNO6.C6H5F2N/c1-29(2,3)40-23(37)14-17-9-11-30(4,12-10-17)16-22(36)27(38)26-25(31)24(21-6-5-13-35(21)26)28(39)34-18-7-8-19(32)20(33)15-18;1-26(8-6-14(7-9-26)11-20(33)34)13-19(32)24(35)23-22(27)21(18-3-2-10-31(18)23)25(36)30-15-4-5-16(28)17(29)12-15;4*1-24(2,3)33-18(29)13-15-8-10-25(4,11-9-15)14-17(28)22(30)21-20(26)19(23(31)32-5)16-7-6-12-27(16)21;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;7-5-2-1-4(9)3-6(5)8/h7-8,15,17H,5-6,9-14,16H2,1-4H3,(H,34,39);4-5,12,14H,2-3,6-11,13H2,1H3,(H,30,36)(H,33,34);4*15H,6-14H2,1-5H3;14H,5-13H2,1-4H3,(H,30,31);1-3H,9H2.

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

tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate) has a molecular weight of 3613.11 g/mol, XLogP of 38.30, 51 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetate;2-[4-[3-[2-chloro-1-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2,3-dioxopropyl]-4-methylcyclohexyl]acetic acid;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;3,4-difluoroaniline;tetrakis(methyl 2-chloro-3-[3-[1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]-2-oxopropanoyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate) is sourced from PubChem (CID 165108615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).