methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate

C11H11FO3 — CID 175668864

IUPACmethyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
SMILESCOC(=O)C(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C11H11FO3/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8/h2-5,7,9H,6H2,1H3
InChIKeyYVJBMFDCLVVHPS-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate

methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate (PubChem CID 175668864) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
PubChem CID175668864
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Namemethyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate
SMILESCOC(=O)C(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C11H11FO3/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8/h2-5,7,9H,6H2,1H3
InChIKeyYVJBMFDCLVVHPS-UHFFFAOYSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
CID 97291386
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
N-[(2R)-1-(4-fluorophenyl)-3-oxopropan-2-yl]acetamide
CID 87362710
methyl 2-formyl-3-(2-methoxy-4-pyridinyl)propanoate
CID 88621227
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate (CID 175668864) is methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate is COC(=O)C(C=O)Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate?
The InChIKey is YVJBMFDCLVVHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8/h2-5,7,9H,6H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate?
methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate has a molecular weight of 210.20 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methyl]-3-oxopropanoate is sourced from PubChem (CID 175668864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).