1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C15H19NO4 — CID 120695854

IUPAC1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(C)ccc1CNC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C15H19NO4/c1-3-20-12-8-10(2)4-5-11(12)9-16-13(17)15(6-7-15)14(18)19/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCLLVDDOPZRFMCU-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.87
Rot. Bonds6

About 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 120695854) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID120695854
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(C)ccc1CNC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C15H19NO4/c1-3-20-12-8-10(2)4-5-11(12)9-16-13(17)15(6-7-15)14(18)19/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCLLVDDOPZRFMCU-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129402486
1-tert-butyl-3-[(2-ethoxy-4-methylphenyl)methyl]urea
CID 136514356
3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184980
3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122006121
1-amino-N-[[2-(2-ethoxyethoxy)-4-methylphenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119339438
4-amino-N-[(2-ethoxy-4-methylphenyl)methyl]pentanamide
CID 120563690
1-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]cyclopropane-1-carboxamide
CID 119811160
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096961
N-[(2-ethoxy-4-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119811235
4-[[2-(2-ethoxyethoxy)-4-methylphenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122005886
3-amino-N-[(2-ethoxy-4-methylphenyl)methyl]-3-phenylpropanamide
CID 119952264
(3R,4S)-N-[(2-ethoxy-4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936098

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 120695854) is 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is CCOc1cc(C)ccc1CNC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CLLVDDOPZRFMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-12-8-10(2)4-5-11(12)9-16-13(17)15(6-7-15)14(18)19/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120695854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).