1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H18Cl2N2O4 — CID 119256090

IUPAC1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)C1
InChIInChI=1S/C18H18Cl2N2O4/c1-18(17(24)25)6-7-22(10-18)16(23)5-4-15-21-9-14(26-15)12-3-2-11(19)8-13(12)20/h2-3,8-9H,4-7,10H2,1H3,(H,24,25)
InChIKeyPOTGNRKEKKIFTJ-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.90
Rot. Bonds5

About 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256090) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256090
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)C1
InChIInChI=1S/C18H18Cl2N2O4/c1-18(17(24)25)6-7-22(10-18)16(23)5-4-15-21-9-14(26-15)12-3-2-11(19)8-13(12)20/h2-3,8-9H,4-7,10H2,1H3,(H,24,25)
InChIKeyPOTGNRKEKKIFTJ-UHFFFAOYSA-N
XLogP3.90
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120809748
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835841
1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119415447
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119489324
ethyl 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-4-carboxylate
CID 29432198
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55517839
2-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl-methylamino]acetic acid
CID 119136390
4-[[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]methyl]benzamide
CID 112826624
4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716027
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-N-methoxypropanamide
CID 33103637
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119467216
2-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl-methylamino]propanoic acid
CID 119208683

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256090) is 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)C1.
What is the InChIKey of 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is POTGNRKEKKIFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c1-18(17(24)25)6-7-22(10-18)16(23)5-4-15-21-9-14(26-15)12-3-2-11(19)8-13(12)20/h2-3,8-9H,4-7,10H2,1H3,(H,24,25).
What are the key properties of 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 397.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).