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

C14H17NO5 — CID 62097486

IUPAC1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2(C(=O)O)CC2)cc1OC
InChIInChI=1S/C14H17NO5/c1-19-10-4-3-9(7-11(10)20-2)8-15-12(16)14(5-6-14)13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySEQMGNVZLCLEPO-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.18
Rot. Bonds6

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

1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62097486) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62097486
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2(C(=O)O)CC2)cc1OC
InChIInChI=1S/C14H17NO5/c1-19-10-4-3-9(7-11(10)20-2)8-15-12(16)14(5-6-14)13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySEQMGNVZLCLEPO-UHFFFAOYSA-N
XLogP1.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.18
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-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
1-N'-[(3,4-dimethoxyphenyl)methyl]-1-N-(3-methylbutyl)cyclopropane-1,1-dicarboxamide
CID 108978428
1-N-benzyl-1-N'-(3,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974842
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108978469
1-N'-butyl-1-N-[(3,4-dimethoxyphenyl)methyl]-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978430
1-amino-N-[(3,4-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119263568
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108978448
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
1-N'-(2,4-difluorophenyl)-1-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108978471
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096961

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 62097486) is 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is COc1ccc(CNC(=O)C2(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is SEQMGNVZLCLEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-10-4-3-9(7-11(10)20-2)8-15-12(16)14(5-6-14)13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62097486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).