5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one

C21H22N2O4 — CID 50960730

IUPAC5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESO=C(CCc1cc(=O)[nH]o1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H22N2O4/c24-19-13-23(21(26)8-7-17-12-20(25)22-27-17)10-9-18(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12,18-19,24H,7-10,13H2,(H,22,25)/t18-,19+/m0/s1
InChIKeyAVVRTMDHMXYORY-RBUKOAKNSA-N
MW366.42 g/mol
LogP2.43
Rot. Bonds4

About 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one

5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one (PubChem CID 50960730) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
PubChem CID50960730
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESO=C(CCc1cc(=O)[nH]o1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H22N2O4/c24-19-13-23(21(26)8-7-17-12-20(25)22-27-17)10-9-18(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12,18-19,24H,7-10,13H2,(H,22,25)/t18-,19+/m0/s1
InChIKeyAVVRTMDHMXYORY-RBUKOAKNSA-N
XLogP2.43
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one (CID 50960730) is 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one is O=C(CCc1cc(=O)[nH]o1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The InChIKey is AVVRTMDHMXYORY-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19-13-23(21(26)8-7-17-12-20(25)22-27-17)10-9-18(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12,18-19,24H,7-10,13H2,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one has a molecular weight of 366.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one is sourced from PubChem (CID 50960730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).