(3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid

C14H17FO3 — CID 67428884

IUPAC(3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid
SMILESCC1(C[C@@H](CC(=O)O)c2cc(O)cc(F)c2)CC1
InChIInChI=1S/C14H17FO3/c1-14(2-3-14)8-10(6-13(17)18)9-4-11(15)7-12(16)5-9/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyOBANFSIKKDDAJF-SNVBAGLBSA-N
MW252.28 g/mol
LogP3.28
Rot. Bonds5

About (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid

(3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid (PubChem CID 67428884) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid
PubChem CID67428884
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name(3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid
SMILESCC1(C[C@@H](CC(=O)O)c2cc(O)cc(F)c2)CC1
InChIInChI=1S/C14H17FO3/c1-14(2-3-14)8-10(6-13(17)18)9-4-11(15)7-12(16)5-9/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyOBANFSIKKDDAJF-SNVBAGLBSA-N
XLogP3.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 84790187
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
3-(1-aminopropyl)-5-fluorophenol
CID 55283681
(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
CID 130744383
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
CID 135366884
S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821532
N-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829656
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
3-[(1R)-1-amino-2-methylpropyl]-5-fluorophenol
CID 55274065
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid?
The IUPAC name of (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid (CID 67428884) is (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid.
What is the SMILES notation for (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid?
The canonical SMILES for (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid is CC1(C[C@@H](CC(=O)O)c2cc(O)cc(F)c2)CC1.
What is the InChIKey of (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid?
The InChIKey is OBANFSIKKDDAJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17FO3/c1-14(2-3-14)8-10(6-13(17)18)9-4-11(15)7-12(16)5-9/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid?
(3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid has a molecular weight of 252.28 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-5-hydroxyphenyl)-4-(1-methylcyclopropyl)butanoic acid is sourced from PubChem (CID 67428884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).