methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate

C14H17FO4 — CID 87136249

IUPACmethyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
SMILESCOC(=O)C(CC=O)C[C@@H](OC)c1ccc(F)cc1
InChIInChI=1S/C14H17FO4/c1-18-13(10-3-5-12(15)6-4-10)9-11(7-8-16)14(17)19-2/h3-6,8,11,13H,7,9H2,1-2H3/t11?,13-/m1/s1
InChIKeySPBGEHSFQJZLQH-GLGOKHISSA-N
MW268.28 g/mol
LogP2.28
Rot. Bonds7

About methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate

methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate (PubChem CID 87136249) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
PubChem CID87136249
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Namemethyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate
SMILESCOC(=O)C(CC=O)C[C@@H](OC)c1ccc(F)cc1
InChIInChI=1S/C14H17FO4/c1-18-13(10-3-5-12(15)6-4-10)9-11(7-8-16)14(17)19-2/h3-6,8,11,13H,7,9H2,1-2H3/t11?,13-/m1/s1
InChIKeySPBGEHSFQJZLQH-GLGOKHISSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-5-acetyl-7-(4-fluorophenyl)-7-methoxyheptanal
CID 59568886
methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-piperazin-1-ylethyl)butanoate
CID 66754829
methyl (2S)-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-6-oxohexanoate
CID 139495493
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-hydroxyhexanoic acid
CID 139490254
3-(4-fluorophenyl)-3-methoxypropanamide
CID 69418867
methyl 2-[2-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-4-methoxybutanoate
CID 66754614
methyl 2-(4-fluorophenyl)-5-oxopentanoate
CID 87327496
4-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]butanamide
CID 119343022
(E)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-phenylmethoxyhex-4-enoic acid
CID 68841276
methyl 2-benzyl-4-oxobutanoate
CID 10608348
(2S)-2-[2-[butyl(methyl)amino]ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
CID 87596608
N-[(3S)-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-4-methoxypent-4-enyl]-N-phenylaniline
CID 70288235

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate?
The IUPAC name of methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate (CID 87136249) is methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate.
What is the SMILES notation for methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate?
The canonical SMILES for methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate is COC(=O)C(CC=O)C[C@@H](OC)c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate?
The InChIKey is SPBGEHSFQJZLQH-GLGOKHISSA-N. The full InChI is InChI=1S/C14H17FO4/c1-18-13(10-3-5-12(15)6-4-10)9-11(7-8-16)14(17)19-2/h3-6,8,11,13H,7,9H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate?
methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate has a molecular weight of 268.28 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-fluorophenyl)-4-methoxy-2-(2-oxoethyl)butanoate is sourced from PubChem (CID 87136249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).