1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C18H21N3O4 — CID 122000012

IUPAC1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2nc(CCNC(=O)N3CCC(C(=O)O)C3)co2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-2-4-13(5-3-12)16-20-15(11-25-16)6-8-19-18(24)21-9-7-14(10-21)17(22)23/h2-5,11,14H,6-10H2,1H3,(H,19,24)(H,22,23)
InChIKeyBXYBGDMMMBUFBV-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.31
Rot. Bonds5

About 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122000012) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122000012
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2nc(CCNC(=O)N3CCC(C(=O)O)C3)co2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-2-4-13(5-3-12)16-20-15(11-25-16)6-8-19-18(24)21-9-7-14(10-21)17(22)23/h2-5,11,14H,6-10H2,1H3,(H,19,24)(H,22,23)
InChIKeyBXYBGDMMMBUFBV-UHFFFAOYSA-N
XLogP2.31
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122004638
(3R)-1-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 95299541
4-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000014
(3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000016
N',4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide
CID 111210715
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 131960865
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1-carboximidamide
CID 110934843
(3S)-1-[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124703265
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425979
ethyl 1-[N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157227
3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004642
1-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63031516

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122000012) is 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(-c2nc(CCNC(=O)N3CCC(C(=O)O)C3)co2)cc1.
What is the InChIKey of 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BXYBGDMMMBUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-2-4-13(5-3-12)16-20-15(11-25-16)6-8-19-18(24)21-9-7-14(10-21)17(22)23/h2-5,11,14H,6-10H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122000012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).