tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate

C23H29NO2 — CID 102116067

IUPACtert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
SMILESCCCC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO2/c1-5-6-17-20(22(25)26-23(2,3)4)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20H,5-6,17H2,1-4H3/t20-/m1/s1
InChIKeyGDEBYEQCWFGJQI-HXUWFJFHSA-N
MW351.49 g/mol
LogP5.42
Rot. Bonds7

About tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate

tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate (PubChem CID 102116067) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
PubChem CID102116067
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Nametert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
SMILESCCCC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO2/c1-5-6-17-20(22(25)26-23(2,3)4)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20H,5-6,17H2,1-4H3/t20-/m1/s1
InChIKeyGDEBYEQCWFGJQI-HXUWFJFHSA-N
XLogP5.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.42
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)-4-methoxybutanoate
CID 125473245
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
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
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-pyridin-3-ylpentanoate
CID 46873349
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
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 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate?
The IUPAC name of tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate (CID 102116067) is tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate.
What is the SMILES notation for tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate?
The canonical SMILES for tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate is CCCC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate?
The InChIKey is GDEBYEQCWFGJQI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29NO2/c1-5-6-17-20(22(25)26-23(2,3)4)24-21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20H,5-6,17H2,1-4H3/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate?
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate has a molecular weight of 351.49 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate is sourced from PubChem (CID 102116067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).