(3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid

C21H24FNO5 — CID 155971983

IUPAC(3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid
SMILESCC(C)[C@H]1CN(C(=O)c2ccc(O)c(F)c2)C[C@@H](c2ccccc2)O1.O=CO
InChIInChI=1S/C20H22FNO3.CH2O2/c1-13(2)18-11-22(12-19(25-18)14-6-4-3-5-7-14)20(24)15-8-9-17(23)16(21)10-15;2-1-3/h3-10,13,18-19,23H,11-12H2,1-2H3;1H,(H,2,3)/t18-,19+;/m1./s1
InChIKeyATJRBQLJFAPCSA-VOMIJIAVSA-N
MW389.42 g/mol
LogP3.47
Rot. Bonds3

About (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid

(3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid (PubChem CID 155971983) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid.

Molecular Properties

Compound Name(3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid
PubChem CID155971983
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name(3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid
SMILESCC(C)[C@H]1CN(C(=O)c2ccc(O)c(F)c2)C[C@@H](c2ccccc2)O1.O=CO
InChIInChI=1S/C20H22FNO3.CH2O2/c1-13(2)18-11-22(12-19(25-18)14-6-4-3-5-7-14)20(24)15-8-9-17(23)16(21)10-15;2-1-3/h3-10,13,18-19,23H,11-12H2,1-2H3;1H,(H,2,3)/t18-,19+;/m1./s1
InChIKeyATJRBQLJFAPCSA-VOMIJIAVSA-N
XLogP3.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-amino-3-pyridinyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone
CID 134706582
(5-methyl-1,2-oxazol-3-yl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone
CID 134712918
[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone
CID 134696475
3-amino-1-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]propan-1-one;hydrochloride
CID 154913614
(3-fluoro-4-hydroxyphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 146427603
4,6-dimethyl-3-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholine-4-carbonyl]-1H-pyridin-2-one
CID 134706311
(2,4-dimethyl-1,3-thiazol-5-yl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone
CID 134704293
(3,4-difluorophenyl)-(5-phenyl-1,3-oxazolidin-3-yl)methanone
CID 110740441
(3-fluoro-4-hydroxyphenyl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154818101
2-(cyclopropylamino)-1-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]ethanone;hydrochloride
CID 154914015
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone
CID 134701122
(2-methyl-6-phenylmorpholin-4-yl)-phenylmethanone
CID 47914795

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid?
The IUPAC name of (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid (CID 155971983) is (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid.
What is the SMILES notation for (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid?
The canonical SMILES for (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid is CC(C)[C@H]1CN(C(=O)c2ccc(O)c(F)c2)C[C@@H](c2ccccc2)O1.O=CO.
What is the InChIKey of (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid?
The InChIKey is ATJRBQLJFAPCSA-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H22FNO3.CH2O2/c1-13(2)18-11-22(12-19(25-18)14-6-4-3-5-7-14)20(24)15-8-9-17(23)16(21)10-15;2-1-3/h3-10,13,18-19,23H,11-12H2,1-2H3;1H,(H,2,3)/t18-,19+;/m1./s1.
What are the key properties of (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid?
(3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid has a molecular weight of 389.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-hydroxyphenyl)-[(2R,6S)-2-phenyl-6-propan-2-ylmorpholin-4-yl]methanone;formic acid is sourced from PubChem (CID 155971983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).