3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid

C17H25NO4 — CID 117492377

IUPAC3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)c(OC)cc1N1CCCC1
InChIInChI=1S/C17H25NO4/c1-17(2,11-16(19)20)12-9-15(22-4)13(10-14(12)21-3)18-7-5-6-8-18/h9-10H,5-8,11H2,1-4H3,(H,19,20)
InChIKeyJYQQKKBKJJBECM-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.06
Rot. Bonds6

About 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid

3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid (PubChem CID 117492377) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid
PubChem CID117492377
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)c(OC)cc1N1CCCC1
InChIInChI=1S/C17H25NO4/c1-17(2,11-16(19)20)12-9-15(22-4)13(10-14(12)21-3)18-7-5-6-8-18/h9-10H,5-8,11H2,1-4H3,(H,19,20)
InChIKeyJYQQKKBKJJBECM-UHFFFAOYSA-N
XLogP3.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethoxy-4-piperidin-1-ylphenyl)butanoic acid
CID 117492352
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
2-(2,5-dimethoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 117473385
(2S)-2-amino-2-(2,5-dimethoxy-4-piperidin-1-ylphenyl)acetic acid
CID 66513276
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117490712
2-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)ethanol
CID 117381555
(2R)-2-amino-2-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)ethanol
CID 66516038
1-(2,5-dimethoxy-4-piperidin-1-ylphenyl)-2-(methylamino)ethanone
CID 117472207
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
2-amino-2-(2,5-dimethoxy-4-piperidin-1-ylphenyl)ethanol
CID 77130562
3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117383577
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid (CID 117492377) is 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid is COc1cc(C(C)(C)CC(=O)O)c(OC)cc1N1CCCC1.
What is the InChIKey of 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid?
The InChIKey is JYQQKKBKJJBECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,11-16(19)20)12-9-15(22-4)13(10-14(12)21-3)18-7-5-6-8-18/h9-10H,5-8,11H2,1-4H3,(H,19,20).
What are the key properties of 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid?
3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117492377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).