tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate

C24H27NO4 — CID 25228547

IUPACtert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate
SMILESC=C1CN(c2ccc(OC)cc2)C(=O)[C@@](C(=O)OC(C)(C)C)(c2ccccc2)C1
InChIInChI=1S/C24H27NO4/c1-17-15-24(18-9-7-6-8-10-18,22(27)29-23(2,3)4)21(26)25(16-17)19-11-13-20(28-5)14-12-19/h6-14H,1,15-16H2,2-5H3/t24-/m0/s1
InChIKeyRQPGLWNUIIPUBO-DEOSSOPVSA-N
MW393.48 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate

tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate (PubChem CID 25228547) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate
PubChem CID25228547
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nametert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate
SMILESC=C1CN(c2ccc(OC)cc2)C(=O)[C@@](C(=O)OC(C)(C)C)(c2ccccc2)C1
InChIInChI=1S/C24H27NO4/c1-17-15-24(18-9-7-6-8-10-18,22(27)29-23(2,3)4)21(26)25(16-17)19-11-13-20(28-5)14-12-19/h6-14H,1,15-16H2,2-5H3/t24-/m0/s1
InChIKeyRQPGLWNUIIPUBO-DEOSSOPVSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate 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 (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate (CID 25228547) is tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate is C=C1CN(c2ccc(OC)cc2)C(=O)[C@@](C(=O)OC(C)(C)C)(c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate?
The InChIKey is RQPGLWNUIIPUBO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17-15-24(18-9-7-6-8-10-18,22(27)29-23(2,3)4)21(26)25(16-17)19-11-13-20(28-5)14-12-19/h6-14H,1,15-16H2,2-5H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate?
tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-(4-methoxyphenyl)-5-methylidene-2-oxo-3-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 25228547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).