1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid

C16H20N2O7 — CID 119113831

IUPAC1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(OCC(=O)NC2(C(=O)O)CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O7/c1-24-13-9-11(5-6-12(13)18(22)23)25-10-14(19)17-16(15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyLLIBHVFEMLRCLX-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.89
Rot. Bonds7

About 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119113831) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119113831
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(OCC(=O)NC2(C(=O)O)CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O7/c1-24-13-9-11(5-6-12(13)18(22)23)25-10-14(19)17-16(15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyLLIBHVFEMLRCLX-UHFFFAOYSA-N
XLogP1.89
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-(4-methoxyphenoxy)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538622
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
CID 119187912
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
1-[[2-(4-methoxyphenoxy)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158031
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenylethyl)acetamide
CID 48845561
1-[[2-(4-fluorophenoxy)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538968
1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65452394
cis-(1R,3S)-3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677851
N-(4-ethoxyphenyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 30156792
N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 119406208
N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 120507649

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid (CID 119113831) is 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid is COc1cc(OCC(=O)NC2(C(=O)O)CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LLIBHVFEMLRCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-24-13-9-11(5-6-12(13)18(22)23)25-10-14(19)17-16(15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119113831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).