5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid

C21H25N3O5 — CID 163309584

IUPAC5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N3CCCC(C(=O)N4CCCC4)C3)c2C(=O)O)cc1
InChIInChI=1S/C21H25N3O5/c1-28-16-8-6-14(7-9-16)18-17(21(26)27)19(22-29-18)24-12-4-5-15(13-24)20(25)23-10-2-3-11-23/h6-9,15H,2-5,10-13H2,1H3,(H,26,27)
InChIKeyNDVCENSIIHAWJD-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.89
Rot. Bonds5

About 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid

5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 163309584) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID163309584
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(N3CCCC(C(=O)N4CCCC4)C3)c2C(=O)O)cc1
InChIInChI=1S/C21H25N3O5/c1-28-16-8-6-14(7-9-16)18-17(21(26)27)19(22-29-18)24-12-4-5-15(13-24)20(25)23-10-2-3-11-23/h6-9,15H,2-5,10-13H2,1H3,(H,26,27)
InChIKeyNDVCENSIIHAWJD-UHFFFAOYSA-N
XLogP2.89
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-(2-cyclopropylmorpholin-4-yl)-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135088728
[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135095143
[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135115014
N-cycloheptyl-5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135117222
5-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135094494
3-[3-(2-methoxyethyl)piperidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 135102807
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 164693245
2-azaspiro[4.4]nonan-2-yl-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135118686
3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid
CID 154916587
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methanone
CID 20904799
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methanone
CID 20904801

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid (CID 163309584) is 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(N3CCCC(C(=O)N4CCCC4)C3)c2C(=O)O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is NDVCENSIIHAWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-28-16-8-6-14(7-9-16)18-17(21(26)27)19(22-29-18)24-12-4-5-15(13-24)20(25)23-10-2-3-11-23/h6-9,15H,2-5,10-13H2,1H3,(H,26,27).
What are the key properties of 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).