1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate

C23H27NO4 — CID 11025340

IUPAC1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
SMILESCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(26)19(15-16-20(25)27-4)24-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3
InChIKeyAWCUYTGZFHLLQT-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.19
Rot. Bonds7

About 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate

1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate (PubChem CID 11025340) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
PubChem CID11025340
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
SMILESCOC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(26)19(15-16-20(25)27-4)24-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3
InChIKeyAWCUYTGZFHLLQT-UHFFFAOYSA-N
XLogP4.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate (CID 11025340) is 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate is COC(=O)CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate?
The InChIKey is AWCUYTGZFHLLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)28-22(26)19(15-16-20(25)27-4)24-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate?
1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate has a molecular weight of 381.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate is sourced from PubChem (CID 11025340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).