2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid

C13H15FN2O5 — CID 63040724

IUPAC2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid
SMILESO=C(O)C(CCOc1cc(F)ccc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C13H15FN2O5/c14-8-1-4-11(16(19)20)12(7-8)21-6-5-10(13(17)18)15-9-2-3-9/h1,4,7,9-10,15H,2-3,5-6H2,(H,17,18)
InChIKeyRMIOCMOWUFFOHV-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.71
Rot. Bonds8

About 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid

2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid (PubChem CID 63040724) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid
PubChem CID63040724
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid
SMILESO=C(O)C(CCOc1cc(F)ccc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C13H15FN2O5/c14-8-1-4-11(16(19)20)12(7-8)21-6-5-10(13(17)18)15-9-2-3-9/h1,4,7,9-10,15H,2-3,5-6H2,(H,17,18)
InChIKeyRMIOCMOWUFFOHV-UHFFFAOYSA-N
XLogP1.71
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.71
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-(cyclopropylamino)-4-(2,5-difluorophenoxy)butanoic acid
CID 63269768
2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102703444
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid
CID 103484038
2-(cyclopropylamino)-4-(2,5-dimethylphenoxy)butanoic acid
CID 55143193
N-(dicyclopropylmethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 29469200
2-(cyclopropylamino)-4-(2-fluoro-6-nitrophenoxy)butanamide
CID 104832338
4-(5-fluoro-2-nitrophenoxy)butanehydrazide
CID 55212419
(2R)-N-cyclopentyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 2631804
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
3-(5-fluoro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 62544403

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid (CID 63040724) is 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid is O=C(O)C(CCOc1cc(F)ccc1[N+](=O)[O-])NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid?
The InChIKey is RMIOCMOWUFFOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c14-8-1-4-11(16(19)20)12(7-8)21-6-5-10(13(17)18)15-9-2-3-9/h1,4,7,9-10,15H,2-3,5-6H2,(H,17,18).
What are the key properties of 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid?
2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid is sourced from PubChem (CID 63040724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).