3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid

C15H20FNO3 — CID 117451453

IUPAC3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
SMILESCN(C)Cc1cc(F)c(O)c(C(CC(=O)O)C2CC2)c1
InChIInChI=1S/C15H20FNO3/c1-17(2)8-9-5-12(15(20)13(16)6-9)11(7-14(18)19)10-3-4-10/h5-6,10-11,20H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyMYMRWMXBCQDEJV-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.56
Rot. Bonds6

About 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid

3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid (PubChem CID 117451453) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
PubChem CID117451453
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
SMILESCN(C)Cc1cc(F)c(O)c(C(CC(=O)O)C2CC2)c1
InChIInChI=1S/C15H20FNO3/c1-17(2)8-9-5-12(15(20)13(16)6-9)11(7-14(18)19)10-3-4-10/h5-6,10-11,20H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyMYMRWMXBCQDEJV-UHFFFAOYSA-N
XLogP2.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-[2,3-difluoro-5-(fluoromethyl)phenyl]propanoic acid
CID 117398801
2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 117359300
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321662
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794
3-(3-chloro-2,5-difluoro-6-hydroxyphenyl)-3-cyclopropylpropanoic acid
CID 117443249
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-cyclopropyl-3-(5-ethyl-2,4-difluorophenyl)propanoic acid
CID 117388767
3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917
4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
CID 117465468
4-[(dimethylamino)methyl]-2,6-difluorophenol
CID 82977010
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid (CID 117451453) is 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid is CN(C)Cc1cc(F)c(O)c(C(CC(=O)O)C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid?
The InChIKey is MYMRWMXBCQDEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-17(2)8-9-5-12(15(20)13(16)6-9)11(7-14(18)19)10-3-4-10/h5-6,10-11,20H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid?
3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 117451453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).