5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid

C14H19NO3 — CID 40789040

IUPAC5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(N2[C@H](C)CC[C@H]2C)cc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-4-5-10(2)15(9)11-6-7-13(18-3)12(8-11)14(16)17/h6-10H,4-5H2,1-3H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyIOJQHOVVGIQZTH-NXEZZACHSA-N
MW249.31 g/mol
LogP2.77
Rot. Bonds3

About 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid

5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid (PubChem CID 40789040) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid
PubChem CID40789040
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(N2[C@H](C)CC[C@H]2C)cc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-9-4-5-10(2)15(9)11-6-7-13(18-3)12(8-11)14(16)17/h6-10H,4-5H2,1-3H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyIOJQHOVVGIQZTH-NXEZZACHSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid
CID 83221179
2-methoxy-5-(2-methylimidazol-1-yl)benzoic acid
CID 82513098
5-(3,5-dimethylpyrazol-1-yl)-2-methoxybenzoic acid
CID 82513661
2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid
CID 82512716
2-methoxy-5-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 65339427
2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid
CID 82052341
2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid
CID 18464702
2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64747948
2-chloro-4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]benzoic acid
CID 99909309
ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate
CID 104968336
5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid
CID 146681803
5-(cyclohexylmethyl)-2-methoxybenzoic acid
CID 162393610

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid (CID 40789040) is 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid is COc1ccc(N2[C@H](C)CC[C@H]2C)cc1C(=O)O.
What is the InChIKey of 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid?
The InChIKey is IOJQHOVVGIQZTH-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-4-5-10(2)15(9)11-6-7-13(18-3)12(8-11)14(16)17/h6-10H,4-5H2,1-3H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid?
5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 40789040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).