1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

C21H26N2O3 — CID 50973477

IUPAC1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
SMILESO=C(CCN1CCCO1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H26N2O3/c24-20-15-22(21(25)9-12-23-10-3-13-26-23)11-8-19(20)18-7-6-16-4-1-2-5-17(16)14-18/h1-2,4-7,14,19-20,24H,3,8-13,15H2/t19-,20+/m0/s1
InChIKeyHSSCQKDMNHEXFP-VQTJNVASSA-N
MW354.45 g/mol
LogP2.54
Rot. Bonds4

About 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one (PubChem CID 50973477) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
PubChem CID50973477
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
SMILESO=C(CCN1CCCO1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H26N2O3/c24-20-15-22(21(25)9-12-23-10-3-13-26-23)11-8-19(20)18-7-6-16-4-1-2-5-17(16)14-18/h1-2,4-7,14,19-20,24H,3,8-13,15H2/t19-,20+/m0/s1
InChIKeyHSSCQKDMNHEXFP-VQTJNVASSA-N
XLogP2.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one (CID 50973477) is 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one is O=C(CCN1CCCO1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The InChIKey is HSSCQKDMNHEXFP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-20-15-22(21(25)9-12-23-10-3-13-26-23)11-8-19(20)18-7-6-16-4-1-2-5-17(16)14-18/h1-2,4-7,14,19-20,24H,3,8-13,15H2/t19-,20+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one is sourced from PubChem (CID 50973477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).