(2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone

C16H21FN2O3 — CID 97339474

IUPAC(2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(O)cc2F)C[C@H]1N1CCOCC1
InChIInChI=1S/C16H21FN2O3/c1-11-9-19(10-15(11)18-4-6-22-7-5-18)16(21)13-3-2-12(20)8-14(13)17/h2-3,8,11,15,20H,4-7,9-10H2,1H3/t11-,15+/m0/s1
InChIKeyJWSHYCGFYZBTPR-XHDPSFHLSA-N
MW308.35 g/mol
LogP1.32
Rot. Bonds2

About (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone

(2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 97339474) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
PubChem CID97339474
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(O)cc2F)C[C@H]1N1CCOCC1
InChIInChI=1S/C16H21FN2O3/c1-11-9-19(10-15(11)18-4-6-22-7-5-18)16(21)13-3-2-12(20)8-14(13)17/h2-3,8,11,15,20H,4-7,9-10H2,1H3/t11-,15+/m0/s1
InChIKeyJWSHYCGFYZBTPR-XHDPSFHLSA-N
XLogP1.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoronaphthalen-1-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 125140917
(2-fluoro-4-hydroxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104873399
(2-fluorophenyl)-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 110108209
1-[2-methyl-5-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 124627145
[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 122561723
(2,4-difluorophenyl)-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]methanone
CID 118741490
(3-chloropyrrolidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677548
[(1R,2R)-2-(2-fluorophenyl)cyclopropyl]-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 129462021
(3-aminopyrrolidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 103840749
[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 138382958
(1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 96513096
(1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 96513095

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone (CID 97339474) is (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccc(O)cc2F)C[C@H]1N1CCOCC1.
What is the InChIKey of (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is JWSHYCGFYZBTPR-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11-9-19(10-15(11)18-4-6-22-7-5-18)16(21)13-3-2-12(20)8-14(13)17/h2-3,8,11,15,20H,4-7,9-10H2,1H3/t11-,15+/m0/s1.
What are the key properties of (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
(2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 308.35 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-hydroxyphenyl)-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97339474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).