tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C26H31ClN2O6 — CID 59756187

About tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 59756187) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
• PubChem CID: 59756187
• Molecular Formula: C26H31ClN2O6
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.19
• IUPAC Name: tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
• SMILES: CC(=O)OCCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)Cc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C26H31ClN2O6/c1-17-15-29(23-9-7-6-8-19(23)16-28(17)25(32)35-26(3,4)5)24(31)21-11-10-20(14-22(21)27)34-13-12-33-18(2)30/h6-11,14,17H,12-13,15-16H2,1-5H3/t17-/m1/s1
• InChIKey: UZVCTFMHHVTVEZ-QGZVFWFLSA-N
• XLogP: 5.07
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 59756187) is tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CC(=O)OCCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)Cc3ccccc32)c(Cl)c1.

What is the InChIKey of tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

The InChIKey is UZVCTFMHHVTVEZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c1-17-15-29(23-9-7-6-8-19(23)16-28(17)25(32)35-26(3,4)5)24(31)21-11-10-20(14-22(21)27)34-13-12-33-18(2)30/h6-11,14,17H,12-13,15-16H2,1-5H3/t17-/m1/s1.

What are the key properties of tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?

tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 503.00 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 59756187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).