3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid

C16H22N2O3 — CID 107112174

IUPAC3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
SMILESCc1cccc(C(=O)O)c1N1CCC(N2CCOCC2)C1
InChIInChI=1S/C16H22N2O3/c1-12-3-2-4-14(16(19)20)15(12)18-6-5-13(11-18)17-7-9-21-10-8-17/h2-4,13H,5-11H2,1H3,(H,19,20)
InChIKeyRFTVICJYOFFYED-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.60
Rot. Bonds3

About 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid

3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid (PubChem CID 107112174) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
PubChem CID107112174
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
SMILESCc1cccc(C(=O)O)c1N1CCC(N2CCOCC2)C1
InChIInChI=1S/C16H22N2O3/c1-12-3-2-4-14(16(19)20)15(12)18-6-5-13(11-18)17-7-9-21-10-8-17/h2-4,13H,5-11H2,1H3,(H,19,20)
InChIKeyRFTVICJYOFFYED-UHFFFAOYSA-N
XLogP1.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid (CID 107112174) is 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid is Cc1cccc(C(=O)O)c1N1CCC(N2CCOCC2)C1.
What is the InChIKey of 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
The InChIKey is RFTVICJYOFFYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-3-2-4-14(16(19)20)15(12)18-6-5-13(11-18)17-7-9-21-10-8-17/h2-4,13H,5-11H2,1H3,(H,19,20).
What are the key properties of 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid?
3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 107112174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).