methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate

C23H25NO3 — CID 134948066

IUPACmethyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESC=C[C@@H](c1ccccc1)[C@]1(C(=O)OC)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C23H25NO3/c1-3-20(19-12-8-5-9-13-19)23(22(26)27-2)17-24(15-14-21(23)25)16-18-10-6-4-7-11-18/h3-13,20H,1,14-17H2,2H3/t20-,23+/m0/s1
InChIKeyDWEUOQMWUFISRW-NZQKXSOJSA-N
MW363.46 g/mol
LogP3.59
Rot. Bonds6

About methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate

methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 134948066) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate
PubChem CID134948066
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESC=C[C@@H](c1ccccc1)[C@]1(C(=O)OC)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C23H25NO3/c1-3-20(19-12-8-5-9-13-19)23(22(26)27-2)17-24(15-14-21(23)25)16-18-10-6-4-7-11-18/h3-13,20H,1,14-17H2,2H3/t20-,23+/m0/s1
InChIKeyDWEUOQMWUFISRW-NZQKXSOJSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.59
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate (CID 134948066) is methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate is C=C[C@@H](c1ccccc1)[C@]1(C(=O)OC)CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate?
The InChIKey is DWEUOQMWUFISRW-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H25NO3/c1-3-20(19-12-8-5-9-13-19)23(22(26)27-2)17-24(15-14-21(23)25)16-18-10-6-4-7-11-18/h3-13,20H,1,14-17H2,2H3/t20-,23+/m0/s1.
What are the key properties of methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate?
methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 134948066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).