[(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone

C22H25NO4S — CID 124718614

IUPAC[(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1CN([C@H]2CCS(=O)(=O)C2)CC[C@]1(O)c1ccccc1
InChIInChI=1S/C22H25NO4S/c24-21(17-7-3-1-4-8-17)20-15-23(19-11-14-28(26,27)16-19)13-12-22(20,25)18-9-5-2-6-10-18/h1-10,19-20,25H,11-16H2/t19-,20-,22-/m0/s1
InChIKeyCWRKTXMITHUYFO-ONTIZHBOSA-N
MW399.51 g/mol
LogP2.27
Rot. Bonds4

About [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone

[(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone (PubChem CID 124718614) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
PubChem CID124718614
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1CN([C@H]2CCS(=O)(=O)C2)CC[C@]1(O)c1ccccc1
InChIInChI=1S/C22H25NO4S/c24-21(17-7-3-1-4-8-17)20-15-23(19-11-14-28(26,27)16-19)13-12-22(20,25)18-9-5-2-6-10-18/h1-10,19-20,25H,11-16H2/t19-,20-,22-/m0/s1
InChIKeyCWRKTXMITHUYFO-ONTIZHBOSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone (CID 124718614) is [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1CN([C@H]2CCS(=O)(=O)C2)CC[C@]1(O)c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone?
The InChIKey is CWRKTXMITHUYFO-ONTIZHBOSA-N. The full InChI is InChI=1S/C22H25NO4S/c24-21(17-7-3-1-4-8-17)20-15-23(19-11-14-28(26,27)16-19)13-12-22(20,25)18-9-5-2-6-10-18/h1-10,19-20,25H,11-16H2/t19-,20-,22-/m0/s1.
What are the key properties of [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone?
[(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone has a molecular weight of 399.51 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 124718614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).