1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid

C12H15NO4 — CID 102534399

IUPAC1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC)cc(C2CC2(N)C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-16-8-3-7(4-9(5-8)17-2)10-6-12(10,13)11(14)15/h3-5,10H,6,13H2,1-2H3,(H,14,15)
InChIKeyVFIUQHPQCKBZEZ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.97
Rot. Bonds4

About 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid

1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 102534399) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID102534399
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC)cc(C2CC2(N)C(=O)O)c1
InChIInChI=1S/C12H15NO4/c1-16-8-3-7(4-9(5-8)17-2)10-6-12(10,13)11(14)15/h3-5,10H,6,13H2,1-2H3,(H,14,15)
InChIKeyVFIUQHPQCKBZEZ-UHFFFAOYSA-N
XLogP0.97
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid (CID 102534399) is 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid is COc1cc(OC)cc(C2CC2(N)C(=O)O)c1.
What is the InChIKey of 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is VFIUQHPQCKBZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-8-3-7(4-9(5-8)17-2)10-6-12(10,13)11(14)15/h3-5,10H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid?
1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102534399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).