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

C18H21N3O4 — CID 122004642

IUPAC3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2nc(CNC(=O)N3CCC(C)(C(=O)O)C3)co2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-3-5-13(6-4-12)15-20-14(10-25-15)9-19-17(24)21-8-7-18(2,11-21)16(22)23/h3-6,10H,7-9,11H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyRZPMLCLZMXAVBS-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.66
Rot. Bonds4

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

3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122004642) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122004642
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2nc(CNC(=O)N3CCC(C)(C(=O)O)C3)co2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-3-5-13(6-4-12)15-20-14(10-25-15)9-19-17(24)21-8-7-18(2,11-21)16(22)23/h3-6,10H,7-9,11H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyRZPMLCLZMXAVBS-UHFFFAOYSA-N
XLogP2.66
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.66
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
3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147322
3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004654
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114184272
3-methyl-1-[(2-methylpyrimidin-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63136472
1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122004897
1-[(1-hydroxycyclohexyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111509610
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122001026
1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000012
1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122124215

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122004642) is 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(-c2nc(CNC(=O)N3CCC(C)(C(=O)O)C3)co2)cc1.
What is the InChIKey of 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RZPMLCLZMXAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-3-5-13(6-4-12)15-20-14(10-25-15)9-19-17(24)21-8-7-18(2,11-21)16(22)23/h3-6,10H,7-9,11H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).