1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C15H19NO5 — CID 62096402

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)C2(C(=O)O)CC2)cc1OC
InChIInChI=1S/C15H19NO5/c1-20-11-4-3-10(9-12(11)21-2)5-8-16-13(17)15(6-7-15)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLLKRPGVUPXZTFZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.23
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62096402) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62096402
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)C2(C(=O)O)CC2)cc1OC
InChIInChI=1S/C15H19NO5/c1-20-11-4-3-10(9-12(11)21-2)5-8-16-13(17)15(6-7-15)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLLKRPGVUPXZTFZ-UHFFFAOYSA-N
XLogP1.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 80593163
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
1-N'-(3,4-dimethoxyphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977169
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974929
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 80587959
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 51246302
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 62096402) is 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is COc1ccc(CCNC(=O)C2(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is LLKRPGVUPXZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-20-11-4-3-10(9-12(11)21-2)5-8-16-13(17)15(6-7-15)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62096402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).