3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid

C13H18FNO3 — CID 112518994

IUPAC3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid
SMILESCOc1ccc(F)cc1C(CC(=O)O)NC(C)C
InChIInChI=1S/C13H18FNO3/c1-8(2)15-11(7-13(16)17)10-6-9(14)4-5-12(10)18-3/h4-6,8,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyQDLKGTYCWLPRPN-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.35
Rot. Bonds6

About 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid

3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid (PubChem CID 112518994) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid
PubChem CID112518994
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid
SMILESCOc1ccc(F)cc1C(CC(=O)O)NC(C)C
InChIInChI=1S/C13H18FNO3/c1-8(2)15-11(7-13(16)17)10-6-9(14)4-5-12(10)18-3/h4-6,8,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyQDLKGTYCWLPRPN-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
3-amino-3-(5-fluoro-2-methoxyphenyl)-N'-methylpropanehydrazide
CID 116849643
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
1-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895772
5-(5-fluoro-2-methoxyphenyl)hexanoic acid
CID 112512385
2-chloro-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]acetamide
CID 43701037
1-(5-fluoro-2-methoxyphenyl)-N-methyl-N'-propan-2-ylethane-1,2-diamine
CID 116950446
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]benzamide
CID 60794723
methyl 2-[1-(5-fluoro-2-methoxyphenyl)ethylamino]butanoate
CID 115282443
4-(dimethylamino)-4-(5-fluoro-2-methoxyphenyl)-2-methylbutanoic acid
CID 116908253
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid (CID 112518994) is 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid is COc1ccc(F)cc1C(CC(=O)O)NC(C)C.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid?
The InChIKey is QDLKGTYCWLPRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(2)15-11(7-13(16)17)10-6-9(14)4-5-12(10)18-3/h4-6,8,11,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid?
3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-3-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 112518994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).