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

C14H18N2O5 — CID 79646675

IUPAC1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Oc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C14H18N2O5/c1-9-11(16(19)20)4-3-5-12(9)21-10-6-7-14(8-10,15-2)13(17)18/h3-5,10,15H,6-8H2,1-2H3,(H,17,18)
InChIKeyVGIXFTDKYPBCGA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.88
Rot. Bonds5

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

1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid (PubChem CID 79646675) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
PubChem CID79646675
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Oc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C14H18N2O5/c1-9-11(16(19)20)4-3-5-12(9)21-10-6-7-14(8-10,15-2)13(17)18/h3-5,10,15H,6-8H2,1-2H3,(H,17,18)
InChIKeyVGIXFTDKYPBCGA-UHFFFAOYSA-N
XLogP1.88
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.88
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-amino-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79648802
1-(methylamino)-3-(2-nitrophenoxy)cyclopentane-1-carboxamide
CID 79649110
3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79646715
3-(2-methyl-3-nitrophenoxy)cyclopentan-1-one
CID 79643216
1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid
CID 79648143
methyl 1-(methylamino)-3-(3-nitrophenoxy)cyclopentane-1-carboxylate
CID 79646437
3-(2-methyl-3-nitrophenoxy)cyclohexan-1-one
CID 79618040
3-(2-chloro-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79644677
3-(2-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646685
methyl 3-(2-fluorophenoxy)-1-(methylamino)cyclopentane-1-carboxylate
CID 79648683
3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 107810989

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid (CID 79646675) is 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(Oc2cccc([N+](=O)[O-])c2C)C1.
What is the InChIKey of 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid?
The InChIKey is VGIXFTDKYPBCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-11(16(19)20)4-3-5-12(9)21-10-6-7-14(8-10,15-2)13(17)18/h3-5,10,15H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid?
1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79646675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).