tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate

C22H27NO3 — CID 125473245

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
SMILESCOCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3/c1-22(2,3)26-21(24)19(15-16-25-4)23-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1
InChIKeyCNKJDZSIGQBEMF-IBGZPJMESA-N
MW353.46 g/mol
LogP4.27
Rot. Bonds7

About tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate (PubChem CID 125473245) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
PubChem CID125473245
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
SMILESCOCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3/c1-22(2,3)26-21(24)19(15-16-25-4)23-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1
InChIKeyCNKJDZSIGQBEMF-IBGZPJMESA-N
XLogP4.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
9-O-tert-butyl 1-O-methyl (2R)-8-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxononanedioate
CID 178139037
tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate
CID 16658432
tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate
CID 46873349
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate (CID 125473245) is tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate is COCC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate?
The InChIKey is CNKJDZSIGQBEMF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)26-21(24)19(15-16-25-4)23-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate has a molecular weight of 353.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate is sourced from PubChem (CID 125473245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).