3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid

C16H23NO4 — CID 64528718

IUPAC3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
SMILESCOc1ccc(OC)c(C(C)(CC(=O)O)N2CCCC2)c1
InChIInChI=1S/C16H23NO4/c1-16(11-15(18)19,17-8-4-5-9-17)13-10-12(20-2)6-7-14(13)21-3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyBTEXRSATAPCFHS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.49
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid

3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid (PubChem CID 64528718) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
PubChem CID64528718
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
SMILESCOc1ccc(OC)c(C(C)(CC(=O)O)N2CCCC2)c1
InChIInChI=1S/C16H23NO4/c1-16(11-15(18)19,17-8-4-5-9-17)13-10-12(20-2)6-7-14(13)21-3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyBTEXRSATAPCFHS-UHFFFAOYSA-N
XLogP2.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-yl)-3-(4-methoxyphenyl)butanoic acid
CID 64526937
3-(3-methoxyphenyl)-3-piperidin-1-ylbutanoic acid
CID 64527215
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
3-(2,5-dimethoxyphenyl)-3-hydroxypentanoic acid
CID 112501672
3-(azepan-1-yl)-3-(2,5-dichlorophenyl)butanoic acid
CID 64527529
3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64526180
3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64528143
3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpentanoic acid
CID 64529115
2,5-dimethoxy-N-(2-methyl-2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112504854
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(diethylamino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 43803580
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid (CID 64528718) is 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid is COc1ccc(OC)c(C(C)(CC(=O)O)N2CCCC2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid?
The InChIKey is BTEXRSATAPCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(11-15(18)19,17-8-4-5-9-17)13-10-12(20-2)6-7-14(13)21-3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid?
3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 64528718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).