3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid

C14H17FN2O5 — CID 84755657

IUPAC3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(Oc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C14H17FN2O5/c15-12-8-10(17(20)21)3-4-13(12)22-11-2-1-6-16(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)
InChIKeyOPXUFTXBXJCPOZ-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.05
Rot. Bonds6

About 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid

3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid (PubChem CID 84755657) has the molecular formula C14H17FN2O5 and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
PubChem CID84755657
Molecular FormulaC14H17FN2O5
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC(Oc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C14H17FN2O5/c15-12-8-10(17(20)21)3-4-13(12)22-11-2-1-6-16(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19)
InChIKeyOPXUFTXBXJCPOZ-UHFFFAOYSA-N
XLogP2.05
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
CID 84755635
3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755672
3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 141181782
3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 124704526
3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755674
3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)piperidin-1-yl]propanoic acid
CID 84755666
1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79649266
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
3-(2-fluoro-4-nitrophenoxy)pyrrolidine
CID 62328282
1-[3-(2-fluoro-4-nitrophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-2-ol
CID 77161954
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid (CID 84755657) is 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid is O=C(O)CCN1CCCC(Oc2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid?
The InChIKey is OPXUFTXBXJCPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O5/c15-12-8-10(17(20)21)3-4-13(12)22-11-2-1-6-16(9-11)7-5-14(18)19/h3-4,8,11H,1-2,5-7,9H2,(H,18,19).
What are the key properties of 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid?
3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid has a molecular weight of 312.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 84755657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).