3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid

C15H17FO4 — CID 117449817

IUPAC3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(CC(=O)O)C2CC2)cc(F)c1C
InChIInChI=1S/C15H17FO4/c1-8-11(15(19)20-2)5-10(6-13(8)16)12(7-14(17)18)9-3-4-9/h5-6,9,12H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyBNVFWZSKQZSVAR-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.89
Rot. Bonds5

About 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid

3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid (PubChem CID 117449817) has the molecular formula C15H17FO4 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
PubChem CID117449817
Molecular FormulaC15H17FO4
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Name3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(CC(=O)O)C2CC2)cc(F)c1C
InChIInChI=1S/C15H17FO4/c1-8-11(15(19)20-2)5-10(6-13(8)16)12(7-14(17)18)9-3-4-9/h5-6,9,12H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyBNVFWZSKQZSVAR-UHFFFAOYSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637
3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid
CID 117490252
3-cyclopropyl-3-(3-fluoro-5-methoxyphenyl)propanoic acid
CID 117348798
3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 117449755
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117393615
3-cyclopropyl-3-(4-fluoro-2-methoxy-3-methylphenyl)propanoic acid
CID 117383677
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid (CID 117449817) is 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid is COC(=O)c1cc(C(CC(=O)O)C2CC2)cc(F)c1C.
What is the InChIKey of 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
The InChIKey is BNVFWZSKQZSVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4/c1-8-11(15(19)20-2)5-10(6-13(8)16)12(7-14(17)18)9-3-4-9/h5-6,9,12H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid?
3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid is sourced from PubChem (CID 117449817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).