(2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione

C24H24FNO4 — CID 123190455

IUPAC(2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione
SMILESO=C(CCC#Cc1ccc(F)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C24H24FNO4/c25-19-14-12-17(13-15-19)7-4-5-11-21(27)22(28)23(29)24(30)26-16-6-10-20(26)18-8-2-1-3-9-18/h1-3,8-9,12-15,20,22-23,28-29H,5-6,10-11,16H2/t20?,22-,23+/m0/s1
InChIKeyRKXATTKUZVONAJ-XGELLPRESA-N
MW409.46 g/mol
LogP2.61
Rot. Bonds6

About (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione

(2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione (PubChem CID 123190455) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione
PubChem CID123190455
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name(2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione
SMILESO=C(CCC#Cc1ccc(F)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C24H24FNO4/c25-19-14-12-17(13-15-19)7-4-5-11-21(27)22(28)23(29)24(30)26-16-6-10-20(26)18-8-2-1-3-9-18/h1-3,8-9,12-15,20,22-23,28-29H,5-6,10-11,16H2/t20?,22-,23+/m0/s1
InChIKeyRKXATTKUZVONAJ-XGELLPRESA-N
XLogP2.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-benzyl-3-[(S)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione
CID 135009183
(5R)-5-(4-fluorophenyl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 389094
5-(2-Fluorophenyl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 389891
5-(3-Fluorophenyl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 389892
5-(4-Fluorophenyl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 496299
(3S,5S)-5-(4-fluorophenyl)-3-hydroxy-1-methylpyrrolidin-2-one
CID 126469533
(2R,3R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 57984499
(2S)-2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyethanone
CID 58641358
1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-hydroxyhexan-1-one
CID 58641416
3-[(2-Fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 67252701
(2R,3R)-N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 67578307
(2R)-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70330137

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione?
The IUPAC name of (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione (CID 123190455) is (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione.
What is the SMILES notation for (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione?
The canonical SMILES for (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione is O=C(CCC#Cc1ccc(F)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1.
What is the InChIKey of (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione?
The InChIKey is RKXATTKUZVONAJ-XGELLPRESA-N. The full InChI is InChI=1S/C24H24FNO4/c25-19-14-12-17(13-15-19)7-4-5-11-21(27)22(28)23(29)24(30)26-16-6-10-20(26)18-8-2-1-3-9-18/h1-3,8-9,12-15,20,22-23,28-29H,5-6,10-11,16H2/t20?,22-,23+/m0/s1.
What are the key properties of (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione?
(2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione has a molecular weight of 409.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-(4-fluorophenyl)-2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)oct-7-yne-1,4-dione is sourced from PubChem (CID 123190455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).