1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid

C13H16N2O5 — CID 79648802

IUPAC1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
SMILESCc1c(OC2CCC(N)(C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8-10(15(18)19)3-2-4-11(8)20-9-5-6-13(14,7-9)12(16)17/h2-4,9H,5-7,14H2,1H3,(H,16,17)
InChIKeySGTFNZWSLAMAPY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.62
Rot. Bonds4

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

1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid (PubChem CID 79648802) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
PubChem CID79648802
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
SMILESCc1c(OC2CCC(N)(C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8-10(15(18)19)3-2-4-11(8)20-9-5-6-13(14,7-9)12(16)17/h2-4,9H,5-7,14H2,1H3,(H,16,17)
InChIKeySGTFNZWSLAMAPY-UHFFFAOYSA-N
XLogP1.62
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.62
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-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid (CID 79648802) is 1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid is Cc1c(OC2CCC(N)(C(=O)O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid?
The InChIKey is SGTFNZWSLAMAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-10(15(18)19)3-2-4-11(8)20-9-5-6-13(14,7-9)12(16)17/h2-4,9H,5-7,14H2,1H3,(H,16,17).
What are the key properties of 1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid?
1-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.62, 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-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79648802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).