(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C17H16Cl2N2O4 — CID 120952734

IUPAC(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C17H16Cl2N2O4/c1-8-6-21(7-10(8)17(23)24)16(22)13-9(2)25-20-15(13)14-11(18)4-3-5-12(14)19/h3-5,8,10H,6-7H2,1-2H3,(H,23,24)/t8-,10-/m1/s1
InChIKeyOFTPFEMVUPBQHH-PSASIEDQSA-N
MW383.23 g/mol
LogP3.75
Rot. Bonds3

About (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952734) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952734
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C17H16Cl2N2O4/c1-8-6-21(7-10(8)17(23)24)16(22)13-9(2)25-20-15(13)14-11(18)4-3-5-12(14)19/h3-5,8,10H,6-7H2,1-2H3,(H,23,24)/t8-,10-/m1/s1
InChIKeyOFTPFEMVUPBQHH-PSASIEDQSA-N
XLogP3.75
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1070129
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561124
(4-aminopiperidin-1-yl)-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone;hydrochloride
CID 119373893
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 700024
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 1005082
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 120660254
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1118272
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 700898
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543801
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105782
3-(2,6-dichlorophenyl)-N-(2,6-dimethylmorpholine-4-carboximidoyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 146674415

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952734) is (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OFTPFEMVUPBQHH-PSASIEDQSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-8-6-21(7-10(8)17(23)24)16(22)13-9(2)25-20-15(13)14-11(18)4-3-5-12(14)19/h3-5,8,10H,6-7H2,1-2H3,(H,23,24)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 383.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).