3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid

C12H15F2NO4 — CID 21082339

IUPAC3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(C(N)CC(=O)O)ccc1OC(F)F
InChIInChI=1S/C12H15F2NO4/c1-2-18-10-5-7(8(15)6-11(16)17)3-4-9(10)19-12(13)14/h3-5,8,12H,2,6,15H2,1H3,(H,16,17)
InChIKeyAYHNKXZRRIMPJW-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.16
Rot. Bonds7

About 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid

3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid (PubChem CID 21082339) has the molecular formula C12H15F2NO4 and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
PubChem CID21082339
Molecular FormulaC12H15F2NO4
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(C(N)CC(=O)O)ccc1OC(F)F
InChIInChI=1S/C12H15F2NO4/c1-2-18-10-5-7(8(15)6-11(16)17)3-4-9(10)19-12(13)14/h3-5,8,12H,2,6,15H2,1H3,(H,16,17)
InChIKeyAYHNKXZRRIMPJW-UHFFFAOYSA-N
XLogP2.16
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
3-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 22022327
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
3-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-phenylpropanamide;hydrochloride
CID 119949697
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(5R)-5-amino-5-(3,4-diethoxyphenyl)pentanoic acid
CID 28931104
(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid
CID 97035652

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid (CID 21082339) is 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid is CCOc1cc(C(N)CC(=O)O)ccc1OC(F)F.
What is the InChIKey of 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The InChIKey is AYHNKXZRRIMPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4/c1-2-18-10-5-7(8(15)6-11(16)17)3-4-9(10)19-12(13)14/h3-5,8,12H,2,6,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid has a molecular weight of 275.25 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 21082339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).