[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C24H28FNO7 — CID 159435766

IUPAC[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2)c1OCOC(C)=O
InChIInChI=1S/C24H28FNO7/c1-14(24(29)33-16(3)15(2)18-6-8-19(25)9-7-18)12-20(28)22-23(32-13-31-17(4)27)21(30-5)10-11-26-22/h6-11,14-16H,12-13H2,1-5H3/t14-,15+,16-/m1/s1
InChIKeyLROFTFDOYFYTJN-OWCLPIDISA-N
MW461.49 g/mol
LogP4.07
Rot. Bonds11

About [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 159435766) has the molecular formula C24H28FNO7 and a molecular weight of 461.49 g/mol. Its IUPAC name is [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
PubChem CID159435766
Molecular FormulaC24H28FNO7
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2)c1OCOC(C)=O
InChIInChI=1S/C24H28FNO7/c1-14(24(29)33-16(3)15(2)18-6-8-19(25)9-7-18)12-20(28)22-23(32-13-31-17(4)27)21(30-5)10-11-26-22/h6-11,14-16H,12-13H2,1-5H3/t14-,15+,16-/m1/s1
InChIKeyLROFTFDOYFYTJN-OWCLPIDISA-N
XLogP4.07
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;bromomethyl acetate
CID 161450651
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 153088425
[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161062980
[(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 146735479
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463453
[(3S,4R)-2-methyl-4-phenoxypentan-3-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158568006
(3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride
CID 159705461
[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147204665
[(2S,3R)-4-methyl-3-naphthalen-2-yloxypentan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 160794054
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2S)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-4-oxo-2-propan-2-ylbutanoate
CID 158055405

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The IUPAC name of [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 159435766) is [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C)[C@H](C)c2ccc(F)cc2)c1OCOC(C)=O.
What is the InChIKey of [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
The InChIKey is LROFTFDOYFYTJN-OWCLPIDISA-N. The full InChI is InChI=1S/C24H28FNO7/c1-14(24(29)33-16(3)15(2)18-6-8-19(25)9-7-18)12-20(28)22-23(32-13-31-17(4)27)21(30-5)10-11-26-22/h6-11,14-16H,12-13H2,1-5H3/t14-,15+,16-/m1/s1.
What are the key properties of [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 461.49 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 159435766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).