[(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone

C23H25NO3 — CID 101215614

IUPAC[(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)[C@]1(C(O)/C=C/c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C23H25NO3/c25-20(15-14-18-10-4-1-5-11-18)23(22(26)24-16-8-3-9-17-24)21(27-23)19-12-6-2-7-13-19/h1-2,4-7,10-15,20-21,25H,3,8-9,16-17H2/b15-14+/t20?,21-,23+/m0/s1
InChIKeyCCIUEHXLWBREPT-YIMOCPOKSA-N
MW363.46 g/mol
LogP3.58
Rot. Bonds5

About [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone

[(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone (PubChem CID 101215614) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone
PubChem CID101215614
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)[C@]1(C(O)/C=C/c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C23H25NO3/c25-20(15-14-18-10-4-1-5-11-18)23(22(26)24-16-8-3-9-17-24)21(27-23)19-12-6-2-7-13-19/h1-2,4-7,10-15,20-21,25H,3,8-9,16-17H2/b15-14+/t20?,21-,23+/m0/s1
InChIKeyCCIUEHXLWBREPT-YIMOCPOKSA-N
XLogP3.58
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone (CID 101215614) is [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)[C@]1(C(O)/C=C/c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is CCIUEHXLWBREPT-YIMOCPOKSA-N. The full InChI is InChI=1S/C23H25NO3/c25-20(15-14-18-10-4-1-5-11-18)23(22(26)24-16-8-3-9-17-24)21(27-23)19-12-6-2-7-13-19/h1-2,4-7,10-15,20-21,25H,3,8-9,16-17H2/b15-14+/t20?,21-,23+/m0/s1.
What are the key properties of [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone?
[(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 363.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 101215614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).