3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid

C13H15FN2O5 — CID 79646715

IUPAC3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C13H15FN2O5/c1-15-13(12(17)18)5-4-9(7-13)21-8-2-3-11(16(19)20)10(14)6-8/h2-3,6,9,15H,4-5,7H2,1H3,(H,17,18)
InChIKeyUSAYXCPQLZSMHJ-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.71
Rot. Bonds5

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

3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79646715) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79646715
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])c(F)c2)C1
InChIInChI=1S/C13H15FN2O5/c1-15-13(12(17)18)5-4-9(7-13)21-8-2-3-11(16(19)20)10(14)6-8/h2-3,6,9,15H,4-5,7H2,1H3,(H,17,18)
InChIKeyUSAYXCPQLZSMHJ-UHFFFAOYSA-N
XLogP1.71
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79646675
3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79649371
3-(3,4-difluorophenoxy)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79648140
methyl 1-(methylamino)-3-(3-nitrophenoxy)cyclopentane-1-carboxylate
CID 79646437
3-(2-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646685
4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene
CID 66344105
1-(methylamino)-3-(2-nitrophenoxy)cyclopentane-1-carboxamide
CID 79649110
3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
CID 66343285
4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
CID 114340766
1-[5-(4,4-dimethylcyclohexyl)oxy-2-nitrophenyl]ethanone
CID 114341232
1-(methylamino)-3-(4-methylphenoxy)cyclopentane-1-carboxamide
CID 79648973
3-(2-chloro-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79644677

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79646715) is 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])c(F)c2)C1.
What is the InChIKey of 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is USAYXCPQLZSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-15-13(12(17)18)5-4-9(7-13)21-8-2-3-11(16(19)20)10(14)6-8/h2-3,6,9,15H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid?
3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79646715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).