(2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

C18H20ClN3O4 — CID 50978377

IUPAC(2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C18H20ClN3O4/c1-10-15(16(20-26-10)12-6-4-5-7-13(12)19)17(23)22-9-11(21(2)3)8-14(22)18(24)25/h4-7,11,14H,8-9H2,1-3H3,(H,24,25)/t11-,14+/m1/s1
InChIKeyVGAFETZEKMSLFZ-RISCZKNCSA-N
MW377.83 g/mol
LogP2.53
Rot. Bonds4

About (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

(2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid (PubChem CID 50978377) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
PubChem CID50978377
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name(2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C18H20ClN3O4/c1-10-15(16(20-26-10)12-6-4-5-7-13(12)19)17(23)22-9-11(21(2)3)8-14(22)18(24)25/h4-7,11,14H,8-9H2,1-3H3,(H,24,25)/t11-,14+/m1/s1
InChIKeyVGAFETZEKMSLFZ-RISCZKNCSA-N
XLogP2.53
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 700024
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105782
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]methanone
CID 6975520
methyl 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620144
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 46366284
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-ethylsulfonylazetidin-1-yl)methanone
CID 121164338
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251237
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187368
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 78815860
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886891

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid (CID 50978377) is (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid is Cc1onc(-c2ccccc2Cl)c1C(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is VGAFETZEKMSLFZ-RISCZKNCSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-10-15(16(20-26-10)12-6-4-5-7-13(12)19)17(23)22-9-11(21(2)3)8-14(22)18(24)25/h4-7,11,14H,8-9H2,1-3H3,(H,24,25)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 377.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 50978377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).