[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid

C21H25FN2O5 — CID 155940242

IUPAC[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid
SMILESCN(C)C[C@@H]1OCCN(C(=O)c2ccc(F)c(O)c2)[C@H]1c1ccccc1.O=CO
InChIInChI=1S/C20H23FN2O3.CH2O2/c1-22(2)13-18-19(14-6-4-3-5-7-14)23(10-11-26-18)20(25)15-8-9-16(21)17(24)12-15;2-1-3/h3-9,12,18-19,24H,10-11,13H2,1-2H3;1H,(H,2,3)/t18-,19-;/m0./s1
InChIKeyRYKLEJNOHGXNDZ-HLRBRJAUSA-N
MW404.44 g/mol
LogP2.38
Rot. Bonds4

About [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid

[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid (PubChem CID 155940242) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid.

Molecular Properties

Compound Name[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid
PubChem CID155940242
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Name[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid
SMILESCN(C)C[C@@H]1OCCN(C(=O)c2ccc(F)c(O)c2)[C@H]1c1ccccc1.O=CO
InChIInChI=1S/C20H23FN2O3.CH2O2/c1-22(2)13-18-19(14-6-4-3-5-7-14)23(10-11-26-18)20(25)15-8-9-16(21)17(24)12-15;2-1-3/h3-9,12,18-19,24H,10-11,13H2,1-2H3;1H,(H,2,3)/t18-,19-;/m0./s1
InChIKeyRYKLEJNOHGXNDZ-HLRBRJAUSA-N
XLogP2.38
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid?
The IUPAC name of [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid (CID 155940242) is [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid.
What is the SMILES notation for [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid?
The canonical SMILES for [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid is CN(C)C[C@@H]1OCCN(C(=O)c2ccc(F)c(O)c2)[C@H]1c1ccccc1.O=CO.
What is the InChIKey of [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid?
The InChIKey is RYKLEJNOHGXNDZ-HLRBRJAUSA-N. The full InChI is InChI=1S/C20H23FN2O3.CH2O2/c1-22(2)13-18-19(14-6-4-3-5-7-14)23(10-11-26-18)20(25)15-8-9-16(21)17(24)12-15;2-1-3/h3-9,12,18-19,24H,10-11,13H2,1-2H3;1H,(H,2,3)/t18-,19-;/m0./s1.
What are the key properties of [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid?
[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid has a molecular weight of 404.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-(4-fluoro-3-hydroxyphenyl)methanone;formic acid is sourced from PubChem (CID 155940242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).