1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid

C17H23NO4 — CID 117490712

IUPAC1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)c(OC)cc1N1CCCC1
InChIInChI=1S/C17H23NO4/c1-21-14-11-13(18-8-3-4-9-18)15(22-2)10-12(14)17(16(19)20)6-5-7-17/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyGYYFUYGXSDGJJO-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.81
Rot. Bonds5

About 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid

1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117490712) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117490712
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)c(OC)cc1N1CCCC1
InChIInChI=1S/C17H23NO4/c1-21-14-11-13(18-8-3-4-9-18)15(22-2)10-12(14)17(16(19)20)6-5-7-17/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyGYYFUYGXSDGJJO-UHFFFAOYSA-N
XLogP2.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117477560
[1-(2,5-dimethoxy-4-piperidin-1-ylphenyl)cyclopropyl]methanamine
CID 117469339
1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117446135
2-(2,5-dimethoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 117473385
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(5-hydroxy-2,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117348579
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117388480
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid (CID 117490712) is 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCC2)c(OC)cc1N1CCCC1.
What is the InChIKey of 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is GYYFUYGXSDGJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-21-14-11-13(18-8-3-4-9-18)15(22-2)10-12(14)17(16(19)20)6-5-7-17/h10-11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid?
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117490712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).