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

C19H26ClNO4 — CID 120700441

IUPAC1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCCc2ccc(Cl)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H26ClNO4/c1-4-25-15-12-19(17(23)24,18(15,2)3)21-16(22)7-5-6-13-8-10-14(20)11-9-13/h8-11,15H,4-7,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyBALKEMYJPVAYPP-UHFFFAOYSA-N
MW367.87 g/mol
LogP3.44
Rot. Bonds8

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

1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700441) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700441
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CCCc2ccc(Cl)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H26ClNO4/c1-4-25-15-12-19(17(23)24,18(15,2)3)21-16(22)7-5-6-13-8-10-14(20)11-9-13/h8-11,15H,4-7,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyBALKEMYJPVAYPP-UHFFFAOYSA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700441) is 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CCCc2ccc(Cl)cc2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is BALKEMYJPVAYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-4-25-15-12-19(17(23)24,18(15,2)3)21-16(22)7-5-6-13-8-10-14(20)11-9-13/h8-11,15H,4-7,12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 367.87 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)butanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).