3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid

C10H11FN2O5 — CID 117398663

IUPAC3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C(N)CC(=O)O
InChIInChI=1S/C10H11FN2O5/c1-18-10-6(8(12)4-9(14)15)2-5(13(16)17)3-7(10)11/h2-3,8H,4,12H2,1H3,(H,14,15)
InChIKeyOIYIFHPKWVOSRI-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.22
Rot. Bonds5

About 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid

3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid (PubChem CID 117398663) has the molecular formula C10H11FN2O5 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
PubChem CID117398663
Molecular FormulaC10H11FN2O5
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C(N)CC(=O)O
InChIInChI=1S/C10H11FN2O5/c1-18-10-6(8(12)4-9(14)15)2-5(13(16)17)3-7(10)11/h2-3,8H,4,12H2,1H3,(H,14,15)
InChIKeyOIYIFHPKWVOSRI-UHFFFAOYSA-N
XLogP1.22
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-2-methoxy-5-nitrophenyl)propan-1-ol
CID 117329910
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
O-[(3-fluoro-2-methoxy-5-nitrophenyl)methyl]hydroxylamine
CID 117307657
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid (CID 117398663) is 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid is COc1c(F)cc([N+](=O)[O-])cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid?
The InChIKey is OIYIFHPKWVOSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5/c1-18-10-6(8(12)4-9(14)15)2-5(13(16)17)3-7(10)11/h2-3,8H,4,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid?
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid has a molecular weight of 258.20 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 117398663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).