1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C19H26ClNO5 — CID 120699694

IUPAC1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCCOc2ccccc2Cl)(C(=O)O)C1(C)C
InChIInChI=1S/C19H26ClNO5/c1-4-25-15-12-19(17(23)24,18(15,2)3)21-16(22)10-7-11-26-14-9-6-5-8-13(14)20/h5-6,8-9,15H,4,7,10-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXNRWHAILKLUTBN-UHFFFAOYSA-N
MW383.87 g/mol
LogP3.27
Rot. Bonds9

About 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699694) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699694
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCCOc2ccccc2Cl)(C(=O)O)C1(C)C
InChIInChI=1S/C19H26ClNO5/c1-4-25-15-12-19(17(23)24,18(15,2)3)21-16(22)10-7-11-26-14-9-6-5-8-13(14)20/h5-6,8-9,15H,4,7,10-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXNRWHAILKLUTBN-UHFFFAOYSA-N
XLogP3.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120700277
3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid
CID 120700233
1-[3-(2-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 43350973
3-ethoxy-1-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699636
3-ethoxy-1-[(5-fluoropyridine-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699717
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
3-ethoxy-2,2-dimethyl-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]cyclobutane-1-carboxylic acid
CID 120700581
3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700100
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120977631
3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699573
2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119223409

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699694) is 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CCCOc2ccccc2Cl)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is XNRWHAILKLUTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-4-25-15-12-19(17(23)24,18(15,2)3)21-16(22)10-7-11-26-14-9-6-5-8-13(14)20/h5-6,8-9,15H,4,7,10-12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 383.87 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).