tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate

C27H31NO3 — CID 16658432

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate
SMILESCC(C)(C)OC(=O)[C@H](CCC1=CC(=O)CCC1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-27(2,3)31-26(30)24(18-17-20-11-10-16-23(29)19-20)28-25(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,19,24H,10-11,16-18H2,1-3H3/t24-/m0/s1
InChIKeyKDFOGCKMUZAPAT-DEOSSOPVSA-N
MW417.55 g/mol
LogP5.69
Rot. Bonds7

About tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate (PubChem CID 16658432) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate
PubChem CID16658432
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate
SMILESCC(C)(C)OC(=O)[C@H](CCC1=CC(=O)CCC1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-27(2,3)31-26(30)24(18-17-20-11-10-16-23(29)19-20)28-25(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,19,24H,10-11,16-18H2,1-3H3/t24-/m0/s1
InChIKeyKDFOGCKMUZAPAT-DEOSSOPVSA-N
XLogP5.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate (CID 16658432) is tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate is CC(C)(C)OC(=O)[C@H](CCC1=CC(=O)CCC1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate?
The InChIKey is KDFOGCKMUZAPAT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31NO3/c1-27(2,3)31-26(30)24(18-17-20-11-10-16-23(29)19-20)28-25(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,19,24H,10-11,16-18H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate has a molecular weight of 417.55 g/mol, XLogP of 5.69, 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-(3-oxocyclohexen-1-yl)butanoate is sourced from PubChem (CID 16658432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).