1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate

C24H29NO4 — CID 10938109

IUPAC1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate
SMILESCCOC(=O)CC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-5-28-21(26)17-16-20(23(27)29-24(2,3)4)25-22(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3/t20-/m1/s1
InChIKeyVAPRZZKGTHLFGG-HXUWFJFHSA-N
MW395.50 g/mol
LogP4.58
Rot. Bonds8

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

1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate (PubChem CID 10938109) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate
PubChem CID10938109
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate
SMILESCCOC(=O)CC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4/c1-5-28-21(26)17-16-20(23(27)29-24(2,3)4)25-22(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3/t20-/m1/s1
InChIKeyVAPRZZKGTHLFGG-HXUWFJFHSA-N
XLogP4.58
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
N-(Diphenylmethylene)-L-alanine ethyl ester
CID 10085120
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate
CID 11155331
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
2-Benzhydrylideneamino-4-fluorobutanoic acid t-butyl ester
CID 129710950
Tert-butyl 2-(benzhydrylideneamino)pent-4-enoate
CID 10382321
Ethyl 2-((diphenylmethylene)amino)-2-ethylbutanoate
CID 10805871
tert-butyl (2R)-2-(benzhydrylideneamino)pent-4-enoate
CID 10969722
1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
CID 11025340
t-Butyl (s)-2-((diphenylmethylene)amino)pent-4-enoate
CID 11045937
N-(Diphenylmethylene)alanine ethyl ester
CID 11065877

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate (CID 10938109) is 1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate is CCOC(=O)CC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate?
The InChIKey is VAPRZZKGTHLFGG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-28-21(26)17-16-20(23(27)29-24(2,3)4)25-22(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,5,16-17H2,1-4H3/t20-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate?
1-O-tert-butyl 5-O-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate has a molecular weight of 395.50 g/mol, XLogP of 4.58, 8 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-ethyl (2R)-2-(benzhydrylideneamino)pentanedioate is sourced from PubChem (CID 10938109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).