(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid

C12H14FNO4 — CID 104941201

IUPAC(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC(C)=O)cc1F
InChIInChI=1S/C12H14FNO4/c1-7(15)14-10(6-12(16)17)8-3-4-11(18-2)9(13)5-8/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyJJHPIBNQCIVGDO-SNVBAGLBSA-N
MW255.24 g/mol
LogP1.49
Rot. Bonds5

About (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid

(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 104941201) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID104941201
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC(C)=O)cc1F
InChIInChI=1S/C12H14FNO4/c1-7(15)14-10(6-12(16)17)8-3-4-11(18-2)9(13)5-8/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyJJHPIBNQCIVGDO-SNVBAGLBSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 65233760
3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
CID 65234362
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81436558
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propanamide
CID 65236183
N-[1-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 163636130
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
5-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62966105
3-acetamido-3-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51196023
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 104941201) is (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid is COc1ccc([C@@H](CC(=O)O)NC(C)=O)cc1F.
What is the InChIKey of (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is JJHPIBNQCIVGDO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-7(15)14-10(6-12(16)17)8-3-4-11(18-2)9(13)5-8/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 104941201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).