methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate

C18H25FO4 — CID 134945090

IUPACmethyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate
SMILESCC[C@@H](c1cccc(OC)c1)[C@](F)(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C18H25FO4/c1-7-14(12-9-8-10-13(11-12)22-5)18(19,16(21)23-6)15(20)17(2,3)4/h8-11,14H,7H2,1-6H3/t14-,18+/m0/s1
InChIKeyZWKDEPCIOWVAOX-KBXCAEBGSA-N
MW324.39 g/mol
LogP3.69
Rot. Bonds6

About methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate

methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate (PubChem CID 134945090) has the molecular formula C18H25FO4 and a molecular weight of 324.39 g/mol. Its IUPAC name is methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate
PubChem CID134945090
Molecular FormulaC18H25FO4
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Namemethyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate
SMILESCC[C@@H](c1cccc(OC)c1)[C@](F)(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C18H25FO4/c1-7-14(12-9-8-10-13(11-12)22-5)18(19,16(21)23-6)15(20)17(2,3)4/h8-11,14H,7H2,1-6H3/t14-,18+/m0/s1
InChIKeyZWKDEPCIOWVAOX-KBXCAEBGSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate (CID 134945090) is methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate is CC[C@@H](c1cccc(OC)c1)[C@](F)(C(=O)OC)C(=O)C(C)(C)C.
What is the InChIKey of methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate?
The InChIKey is ZWKDEPCIOWVAOX-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H25FO4/c1-7-14(12-9-8-10-13(11-12)22-5)18(19,16(21)23-6)15(20)17(2,3)4/h8-11,14H,7H2,1-6H3/t14-,18+/m0/s1.
What are the key properties of methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate?
methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate has a molecular weight of 324.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-fluoro-2-[(1S)-1-(3-methoxyphenyl)propyl]-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 134945090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).