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

C23H27NO3 — CID 101215615

IUPAC[(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)[C@]1(C(O)CCc2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C23H27NO3/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/h1-2,4-7,10-13,20-21,25H,3,8-9,14-17H2/t20?,21-,23+/m0/s1
InChIKeyLBEMAXAZPXAJHE-CBWCPMJDSA-N
MW365.47 g/mol
LogP3.50
Rot. Bonds6

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

[(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone (PubChem CID 101215615) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone
PubChem CID101215615
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)[C@]1(C(O)CCc2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C23H27NO3/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/h1-2,4-7,10-13,20-21,25H,3,8-9,14-17H2/t20?,21-,23+/m0/s1
InChIKeyLBEMAXAZPXAJHE-CBWCPMJDSA-N
XLogP3.50
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.50
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-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone (CID 101215615) is [(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)[C@]1(C(O)CCc2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is LBEMAXAZPXAJHE-CBWCPMJDSA-N. The full InChI is InChI=1S/C23H27NO3/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/h1-2,4-7,10-13,20-21,25H,3,8-9,14-17H2/t20?,21-,23+/m0/s1.
What are the key properties of [(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone?
[(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 365.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(1-hydroxy-3-phenylpropyl)-3-phenyloxiran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 101215615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).