3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid

C13H17NO4 — CID 101437500

IUPAC3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1N1CCCC1
InChIInChI=1S/C13H17NO4/c1-17-10-7-9(13(15)16)8-11(18-2)12(10)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyWGJIMOUWCMXEHI-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.00
Rot. Bonds4

About 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid

3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 101437500) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
PubChem CID101437500
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1N1CCCC1
InChIInChI=1S/C13H17NO4/c1-17-10-7-9(13(15)16)8-11(18-2)12(10)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyWGJIMOUWCMXEHI-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 166625008
4-cyclohexyl-3,5-dimethoxybenzoic acid
CID 170351500
3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548703
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
CID 177120819
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid (CID 101437500) is 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid is COc1cc(C(=O)O)cc(OC)c1N1CCCC1.
What is the InChIKey of 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is WGJIMOUWCMXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-10-7-9(13(15)16)8-11(18-2)12(10)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid?
3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 101437500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).