(2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid

C18H18Cl2N2O4 — CID 122116834

IUPAC(2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1oc(-c2ccc(Cl)c(Cl)c2)nc1C(=O)N1CCC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C18H18Cl2N2O4/c1-9-12(18(24)25)4-3-7-22(9)17(23)15-10(2)26-16(21-15)11-5-6-13(19)14(20)8-11/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,24,25)/t9-,12-/m1/s1
InChIKeyBNMPBWZDXSXVCK-BXKDBHETSA-N
MW397.26 g/mol
LogP4.28
Rot. Bonds3

About (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116834) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116834
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name(2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1oc(-c2ccc(Cl)c(Cl)c2)nc1C(=O)N1CCC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C18H18Cl2N2O4/c1-9-12(18(24)25)4-3-7-22(9)17(23)15-10(2)26-16(21-15)11-5-6-13(19)14(20)8-11/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,24,25)/t9-,12-/m1/s1
InChIKeyBNMPBWZDXSXVCK-BXKDBHETSA-N
XLogP4.28
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-2-methyl-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122114886
(2S)-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365014
(2R)-1-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 129414997
1-(3,4-dichlorobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364499
(2R,3R)-1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115846
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methanone
CID 95581186
(2R,3R)-1-(2,5-dimethyl-1,3-thiazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116715
2-(3,4-dichlorophenyl)-5-methyl-N-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
CID 126775743
(2R,3R)-1-(3-hydroxypyridine-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116626
(2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122116901
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 94487085
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid (CID 122116834) is (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid is Cc1oc(-c2ccc(Cl)c(Cl)c2)nc1C(=O)N1CCC[C@@H](C(=O)O)[C@H]1C.
What is the InChIKey of (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is BNMPBWZDXSXVCK-BXKDBHETSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c1-9-12(18(24)25)4-3-7-22(9)17(23)15-10(2)26-16(21-15)11-5-6-13(19)14(20)8-11/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,24,25)/t9-,12-/m1/s1.
What are the key properties of (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 397.26 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).