tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate

C28H31NO5 — CID 163263096

About tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate

tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate (PubChem CID 163263096) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate
• PubChem CID: 163263096
• Molecular Formula: C28H31NO5
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.22
• IUPAC Name: tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCCC=C2c1ccc(C(=O)C2CN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C28H31NO5/c1-28(2,3)34-27(32)29-16-22(17-29)25(30)19-11-9-18(10-12-19)23-8-6-5-7-20-15-21(26(31)33-4)13-14-24(20)23/h8-15,22H,5-7,16-17H2,1-4H3
• InChIKey: YFEGPMKXILKCIF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate (CID 163263096) is tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate is COC(=O)c1ccc2c(c1)CCCC=C2c1ccc(C(=O)C2CN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate?

The InChIKey is YFEGPMKXILKCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-28(2,3)34-27(32)29-16-22(17-29)25(30)19-11-9-18(10-12-19)23-8-6-5-7-20-15-21(26(31)33-4)13-14-24(20)23/h8-15,22H,5-7,16-17H2,1-4H3.

What are the key properties of tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate?

tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)benzoyl]azetidine-1-carboxylate is sourced from PubChem (CID 163263096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).