tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate

C20H23NO2 — CID 175974441

IUPACtert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
SMILES[2H]C([2H])([2H])C(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO2/c1-15(19(22)23-20(2,3)4)21-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15H,1-4H3/i1D3
InChIKeyNLEOBKQKFNFGNY-FIBGUPNXSA-N
MW312.43 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate

tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate (PubChem CID 175974441) has the molecular formula C20H23NO2 and a molecular weight of 312.43 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
PubChem CID175974441
Molecular FormulaC20H23NO2
Molecular Weight312.43 g/mol
Exact Mass312.19
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
SMILES[2H]C([2H])([2H])C(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO2/c1-15(19(22)23-20(2,3)4)21-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15H,1-4H3/i1D3
InChIKeyNLEOBKQKFNFGNY-FIBGUPNXSA-N
XLogP4.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
CID 101192341
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135065775
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate (CID 175974441) is tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate is [2H]C([2H])([2H])C(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate?
The InChIKey is NLEOBKQKFNFGNY-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15(19(22)23-20(2,3)4)21-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15H,1-4H3/i1D3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate?
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate has a molecular weight of 312.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate is sourced from PubChem (CID 175974441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).