1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid

C20H27N3O5 — CID 171712958

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid
SMILESCc1cc(CC(=O)N2CC[C@](O)(c3ccccc3)[C@H](N(C)C)C2)on1.O=CO
InChIInChI=1S/C19H25N3O3.CH2O2/c1-14-11-16(25-20-14)12-18(23)22-10-9-19(24,17(13-22)21(2)3)15-7-5-4-6-8-15;2-1-3/h4-8,11,17,24H,9-10,12-13H2,1-3H3;1H,(H,2,3)/t17-,19+;/m1./s1
InChIKeySTYWVTLIOUHJRG-ZFNKBKEPSA-N
MW389.45 g/mol
LogP1.28
Rot. Bonds4

About 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid

1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid (PubChem CID 171712958) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid
PubChem CID171712958
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid
SMILESCc1cc(CC(=O)N2CC[C@](O)(c3ccccc3)[C@H](N(C)C)C2)on1.O=CO
InChIInChI=1S/C19H25N3O3.CH2O2/c1-14-11-16(25-20-14)12-18(23)22-10-9-19(24,17(13-22)21(2)3)15-7-5-4-6-8-15;2-1-3/h4-8,11,17,24H,9-10,12-13H2,1-3H3;1H,(H,2,3)/t17-,19+;/m1./s1
InChIKeySTYWVTLIOUHJRG-ZFNKBKEPSA-N
XLogP1.28
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid (CID 171712958) is 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid is Cc1cc(CC(=O)N2CC[C@](O)(c3ccccc3)[C@H](N(C)C)C2)on1.O=CO.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid?
The InChIKey is STYWVTLIOUHJRG-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H25N3O3.CH2O2/c1-14-11-16(25-20-14)12-18(23)22-10-9-19(24,17(13-22)21(2)3)15-7-5-4-6-8-15;2-1-3/h4-8,11,17,24H,9-10,12-13H2,1-3H3;1H,(H,2,3)/t17-,19+;/m1./s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid?
1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid has a molecular weight of 389.45 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone;formic acid is sourced from PubChem (CID 171712958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).