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

C21H27N3O4 — CID 135113101

IUPAC3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(NCC3CCN(C4CCCC4)C3)c2C(=O)O)cc1
InChIInChI=1S/C21H27N3O4/c1-27-17-8-6-15(7-9-17)19-18(21(25)26)20(23-28-19)22-12-14-10-11-24(13-14)16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,22,23)(H,25,26)
InChIKeyRGPDWDBQOABHNV-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.72
Rot. Bonds7

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

3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 135113101) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID135113101
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(NCC3CCN(C4CCCC4)C3)c2C(=O)O)cc1
InChIInChI=1S/C21H27N3O4/c1-27-17-8-6-15(7-9-17)19-18(21(25)26)20(23-28-19)22-12-14-10-11-24(13-14)16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,22,23)(H,25,26)
InChIKeyRGPDWDBQOABHNV-UHFFFAOYSA-N
XLogP3.72
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 154916482
3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 166615660
5-(4-methoxyphenyl)-3-[2-(oxolan-3-yl)ethylamino]-1,2-oxazole-4-carboxylic acid
CID 163315225
5-(4-methoxyphenyl)-3-(morpholin-2-ylmethylamino)-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916034
3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135117861
5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163312548
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135116460
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 86984895
[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135115014
5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163309584
N-cycloheptyl-5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135117222

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 135113101) is 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(NCC3CCN(C4CCCC4)C3)c2C(=O)O)cc1.
What is the InChIKey of 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is RGPDWDBQOABHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-27-17-8-6-15(7-9-17)19-18(21(25)26)20(23-28-19)22-12-14-10-11-24(13-14)16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135113101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).