tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate

C34H41N3O5 — CID 71276505

About tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 71276505) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 71276505
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2c3c(c4cc(C(=O)NC5CCN(C(=O)OC(C)(C)C)C5)ccc42)C2(CC2)CC(C)(C)C3=O)cc1
• InChI: InChI=1S/C34H41N3O5/c1-32(2,3)42-31(40)36-16-13-23(19-36)35-30(39)22-9-12-26-25(17-22)27-28(29(38)33(4,5)20-34(27)14-15-34)37(26)18-21-7-10-24(41-6)11-8-21/h7-12,17,23H,13-16,18-20H2,1-6H3,(H,35,39)
• InChIKey: PTVJAJOTFCEKIN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate (CID 71276505) is tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2c3c(c4cc(C(=O)NC5CCN(C(=O)OC(C)(C)C)C5)ccc42)C2(CC2)CC(C)(C)C3=O)cc1.

What is the InChIKey of tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is PTVJAJOTFCEKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-32(2,3)42-31(40)36-16-13-23(19-36)35-30(39)22-9-12-26-25(17-22)27-28(29(38)33(4,5)20-34(27)14-15-34)37(26)18-21-7-10-24(41-6)11-8-21/h7-12,17,23H,13-16,18-20H2,1-6H3,(H,35,39).

What are the key properties of tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-7,7-dimethyl-8-oxospiro[6H-carbazole-5,1'-cyclopropane]-3-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71276505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).