tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C119H148Br2N12O22 — CID 159565776

About tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 159565776) has the molecular formula C119H148Br2N12O22 and a molecular weight of 2258.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
• PubChem CID: 159565776
• Molecular Formula: C119H148Br2N12O22
• Molecular Weight: 2258.36 g/mol
• Exact Mass: 2254.92
• IUPAC Name: tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)Cc2ccccc2Br)C1.CC(C)(C)OC(=O)N1CC(C(=O)O)C1.CC(C)C(=O)N1CC2(C1)C(=O)Nc1ccccc12.CC(C)CN1C(=O)C2(CN(C(=O)C(C)C)C2)c2ccccc21.COCN1C(=O)C2(CN(C(=O)C(C)C)C2)c2ccccc21.COc1ccc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C2)c2ccccc2Br)cc1.COc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)(C)C)C3)c3ccccc32)cc1
• InChI: InChI=1S/C23H27BrN2O4.C23H26N2O4.C18H24N2O2.C16H20BrNO3.C16H20N2O3.C14H16N2O2.C9H15NO4/c1-23(2,3)30-22(28)25-14-17(15-25)21(27)26(20-8-6-5-7-19(20)24)13-16-9-11-18(29-4)12-10-16;1-22(2,3)29-21(27)24-14-23(15-24)18-7-5-6-8-19(18)25(20(23)26)13-16-9-11-17(28-4)12-10-16;1-12(2)9-20-15-8-6-5-7-14(15)18(17(20)22)10-19(11-18)16(21)13(3)4;1-16(2,3)21-15(20)18-9-12(10-18)14(19)8-11-6-4-5-7-13(11)17;1-11(2)14(19)17-8-16(9-17)12-6-4-5-7-13(12)18(10-21-3)15(16)20;1-9(2)12(17)16-7-14(8-16)10-5-3-4-6-11(10)15-13(14)18;1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h5-12,17H,13-15H2,1-4H3;5-12H,13-15H2,1-4H3;5-8,12-13H,9-11H2,1-4H3;4-7,12H,8-10H2,1-3H3;4-7,11H,8-10H2,1-3H3;3-6,9H,7-8H2,1-2H3,(H,15,18);6H,4-5H2,1-3H3,(H,11,12)
• InChIKey: MHEHDGCCQYADTI-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 371.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.36
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?

The IUPAC name of tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 159565776) is tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?

The canonical SMILES for tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)Cc2ccccc2Br)C1.CC(C)(C)OC(=O)N1CC(C(=O)O)C1.CC(C)C(=O)N1CC2(C1)C(=O)Nc1ccccc12.CC(C)CN1C(=O)C2(CN(C(=O)C(C)C)C2)c2ccccc21.COCN1C(=O)C2(CN(C(=O)C(C)C)C2)c2ccccc21.COc1ccc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C2)c2ccccc2Br)cc1.COc1ccc(CN2C(=O)C3(CN(C(=O)OC(C)(C)C)C3)c3ccccc32)cc1.

What is the InChIKey of tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?

The InChIKey is MHEHDGCCQYADTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4.C23H26N2O4.C18H24N2O2.C16H20BrNO3.C16H20N2O3.C14H16N2O2.C9H15NO4/c1-23(2,3)30-22(28)25-14-17(15-25)21(27)26(20-8-6-5-7-19(20)24)13-16-9-11-18(29-4)12-10-16;1-22(2,3)29-21(27)24-14-23(15-24)18-7-5-6-8-19(18)25(20(23)26)13-16-9-11-17(28-4)12-10-16;1-12(2)9-20-15-8-6-5-7-14(15)18(17(20)22)10-19(11-18)16(21)13(3)4;1-16(2,3)21-15(20)18-9-12(10-18)14(19)8-11-6-4-5-7-13(11)17;1-11(2)14(19)17-8-16(9-17)12-6-4-5-7-13(12)18(10-21-3)15(16)20;1-9(2)12(17)16-7-14(8-16)10-5-3-4-6-11(10)15-13(14)18;1-9(2,3)14-8(13)10-4-6(5-10)7(11)12/h5-12,17H,13-15H2,1-4H3;5-12H,13-15H2,1-4H3;5-8,12-13H,9-11H2,1-4H3;4-7,12H,8-10H2,1-3H3;4-7,11H,8-10H2,1-3H3;3-6,9H,7-8H2,1-2H3,(H,15,18);6H,4-5H2,1-3H3,(H,11,12).

What are the key properties of tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?

tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 2258.36 g/mol, XLogP of 18.13, 19 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(2-bromophenyl)acetyl]azetidine-1-carboxylate;tert-butyl 3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylate;tert-butyl 1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one;1-(2-methylpropanoyl)-1'-(2-methylpropyl)spiro[azetidine-3,3'-indole]-2'-one;1'-(2-methylpropanoyl)spiro[1H-indole-3,3'-azetidine]-2-one;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159565776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).