1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid

C12H13FN2O5 — CID 79649266

IUPAC1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H13FN2O5/c13-9-5-7(15(18)19)1-2-10(9)20-8-3-4-12(14,6-8)11(16)17/h1-2,5,8H,3-4,6,14H2,(H,16,17)
InChIKeyKBYCSDLSOSZZHR-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.45
Rot. Bonds4

About 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid

1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid (PubChem CID 79649266) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid
PubChem CID79649266
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H13FN2O5/c13-9-5-7(15(18)19)1-2-10(9)20-8-3-4-12(14,6-8)11(16)17/h1-2,5,8H,3-4,6,14H2,(H,16,17)
InChIKeyKBYCSDLSOSZZHR-UHFFFAOYSA-N
XLogP1.45
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid (CID 79649266) is 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid is NC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid?
The InChIKey is KBYCSDLSOSZZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c13-9-5-7(15(18)19)1-2-10(9)20-8-3-4-12(14,6-8)11(16)17/h1-2,5,8H,3-4,6,14H2,(H,16,17).
What are the key properties of 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid?
1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid has a molecular weight of 284.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79649266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).