3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid

C12H15FN2O4 — CID 112648189

IUPAC3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-2-14(4-3-12(16)17)8-9-5-10(13)7-11(6-9)15(18)19/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyVUYDANKIUHUIAZ-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.03
Rot. Bonds7

About 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid

3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid (PubChem CID 112648189) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
PubChem CID112648189
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O4/c1-2-14(4-3-12(16)17)8-9-5-10(13)7-11(6-9)15(18)19/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyVUYDANKIUHUIAZ-UHFFFAOYSA-N
XLogP2.03
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid (CID 112648189) is 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid is CCN(CCC(=O)O)Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid?
The InChIKey is VUYDANKIUHUIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-2-14(4-3-12(16)17)8-9-5-10(13)7-11(6-9)15(18)19/h5-7H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid?
3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 112648189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).