tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate

C23H27NO3 — CID 11360554

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate
SMILESCC(=O)CC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO3/c1-17(25)15-16-20(22(26)27-23(2,3)4)24-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-16H2,1-4H3/t20-/m0/s1
InChIKeyWUNIPFYRTCTNQE-FQEVSTJZSA-N
MW365.47 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate (PubChem CID 11360554) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate
PubChem CID11360554
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate
SMILESCC(=O)CC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO3/c1-17(25)15-16-20(22(26)27-23(2,3)4)24-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-16H2,1-4H3/t20-/m0/s1
InChIKeyWUNIPFYRTCTNQE-FQEVSTJZSA-N
XLogP4.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate (CID 11360554) is tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate is CC(=O)CC[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate?
The InChIKey is WUNIPFYRTCTNQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO3/c1-17(25)15-16-20(22(26)27-23(2,3)4)24-21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-16H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate has a molecular weight of 365.47 g/mol, XLogP of 4.60, 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)-5-oxohexanoate is sourced from PubChem (CID 11360554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).