4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid

C15H22FNO3 — CID 104792716

IUPAC4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCOc1cccc(CN(CCCC(=O)O)C(C)C)c1F
InChIInChI=1S/C15H22FNO3/c1-11(2)17(9-5-8-14(18)19)10-12-6-4-7-13(20-3)15(12)16/h4,6-7,11H,5,8-10H2,1-3H3,(H,18,19)
InChIKeyWUNYFKSCNLDGCB-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.91
Rot. Bonds8

About 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid

4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 104792716) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
PubChem CID104792716
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
SMILESCOc1cccc(CN(CCCC(=O)O)C(C)C)c1F
InChIInChI=1S/C15H22FNO3/c1-11(2)17(9-5-8-14(18)19)10-12-6-4-7-13(20-3)15(12)16/h4,6-7,11H,5,8-10H2,1-3H3,(H,18,19)
InChIKeyWUNYFKSCNLDGCB-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
2-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 113453837
methyl 2-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]acetate
CID 113453832
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 65058862
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
CID 167496393
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid (CID 104792716) is 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid is COc1cccc(CN(CCCC(=O)O)C(C)C)c1F.
What is the InChIKey of 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is WUNYFKSCNLDGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-11(2)17(9-5-8-14(18)19)10-12-6-4-7-13(20-3)15(12)16/h4,6-7,11H,5,8-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid?
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 283.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 104792716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).