3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C19H25N3O4 — CID 166621272

IUPAC3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N(C)CC3(C)CCN(C)C3)c2C(=O)O)cc1
InChIInChI=1S/C19H25N3O4/c1-19(9-10-21(2)11-19)12-22(3)17-15(18(23)24)16(26-20-17)13-5-7-14(25-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,23,24)
InChIKeyIDPDNLMEGFKFFX-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.83
Rot. Bonds6

About 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 166621272) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID166621272
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N(C)CC3(C)CCN(C)C3)c2C(=O)O)cc1
InChIInChI=1S/C19H25N3O4/c1-19(9-10-21(2)11-19)12-22(3)17-15(18(23)24)16(26-20-17)13-5-7-14(25-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,23,24)
InChIKeyIDPDNLMEGFKFFX-UHFFFAOYSA-N
XLogP2.83
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 166621272) is 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(N(C)CC3(C)CCN(C)C3)c2C(=O)O)cc1.
What is the InChIKey of 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is IDPDNLMEGFKFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(9-10-21(2)11-19)12-22(3)17-15(18(23)24)16(26-20-17)13-5-7-14(25-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,23,24).
What are the key properties of 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 166621272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).