ditert-butyl 2-(benzylideneamino)butanedioate

C19H27NO4 — CID 73222683

IUPACditert-butyl 2-(benzylideneamino)butanedioate
SMILESCC(C)(C)OC(=O)CC(/N=C/c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-18(2,3)23-16(21)12-15(17(22)24-19(4,5)6)20-13-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3/b20-13+
InChIKeyRCSYOWGRNKSQOI-DEDYPNTBSA-N
MW333.43 g/mol
LogP3.55
Rot. Bonds5

About ditert-butyl 2-(benzylideneamino)butanedioate

ditert-butyl 2-(benzylideneamino)butanedioate (PubChem CID 73222683) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ditert-butyl 2-(benzylideneamino)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(benzylideneamino)butanedioate
PubChem CID73222683
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameditert-butyl 2-(benzylideneamino)butanedioate
SMILESCC(C)(C)OC(=O)CC(/N=C/c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-18(2,3)23-16(21)12-15(17(22)24-19(4,5)6)20-13-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3/b20-13+
InChIKeyRCSYOWGRNKSQOI-DEDYPNTBSA-N
XLogP3.55
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(benzylideneamino)butanedioate?
The IUPAC name of ditert-butyl 2-(benzylideneamino)butanedioate (CID 73222683) is ditert-butyl 2-(benzylideneamino)butanedioate.
What is the SMILES notation for ditert-butyl 2-(benzylideneamino)butanedioate?
The canonical SMILES for ditert-butyl 2-(benzylideneamino)butanedioate is CC(C)(C)OC(=O)CC(/N=C/c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(benzylideneamino)butanedioate?
The InChIKey is RCSYOWGRNKSQOI-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H27NO4/c1-18(2,3)23-16(21)12-15(17(22)24-19(4,5)6)20-13-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3/b20-13+.
What are the key properties of ditert-butyl 2-(benzylideneamino)butanedioate?
ditert-butyl 2-(benzylideneamino)butanedioate has a molecular weight of 333.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(benzylideneamino)butanedioate is sourced from PubChem (CID 73222683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).