2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid

C43H41Cl2N3O8 — CID 161007929

IUPAC2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2cccc(Cl)c2)nc1CCO.Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C31H29ClN2O6.C12H12ClNO2/c1-20-28(33-29(39-20)22-6-5-7-24(32)17-22)14-15-38-25-12-10-21(11-13-25)16-23-18-34(19-27(23)30(35)36)31(37)40-26-8-3-2-4-9-26;1-8-11(5-6-15)14-12(16-8)9-3-2-4-10(13)7-9/h2-13,17,23,27H,14-16,18-19H2,1H3,(H,35,36);2-4,7,15H,5-6H2,1H3/t23-,27+;/m1./s1
InChIKeyTWTDIDUPAFKOSP-VFFVIGNKSA-N
MW798.72 g/mol
LogP9.14
Rot. Bonds12

About 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid

2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 161007929) has the molecular formula C43H41Cl2N3O8 and a molecular weight of 798.72 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID161007929
Molecular FormulaC43H41Cl2N3O8
Molecular Weight798.72 g/mol
Exact Mass797.23
IUPAC Name2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2cccc(Cl)c2)nc1CCO.Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C31H29ClN2O6.C12H12ClNO2/c1-20-28(33-29(39-20)22-6-5-7-24(32)17-22)14-15-38-25-12-10-21(11-13-25)16-23-18-34(19-27(23)30(35)36)31(37)40-26-8-3-2-4-9-26;1-8-11(5-6-15)14-12(16-8)9-3-2-4-10(13)7-9/h2-13,17,23,27H,14-16,18-19H2,1H3,(H,35,36);2-4,7,15H,5-6H2,1H3/t23-,27+;/m1./s1
InChIKeyTWTDIDUPAFKOSP-VFFVIGNKSA-N
XLogP9.14
TPSA148.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.72
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58977854
(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10097918
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169424147
(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10347250
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 160711058
(3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 58977742
(3R,4S)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58977564
(3S,4S)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)piperidine-4-carboxylic acid
CID 71148902
phenyl (3R,4S)-3-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58977265
(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;methyl (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylate
CID 160955010
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 160994768
(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 159555897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid (CID 161007929) is 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid is Cc1oc(-c2cccc(Cl)c2)nc1CCO.Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is TWTDIDUPAFKOSP-VFFVIGNKSA-N. The full InChI is InChI=1S/C31H29ClN2O6.C12H12ClNO2/c1-20-28(33-29(39-20)22-6-5-7-24(32)17-22)14-15-38-25-12-10-21(11-13-25)16-23-18-34(19-27(23)30(35)36)31(37)40-26-8-3-2-4-9-26;1-8-11(5-6-15)14-12(16-8)9-3-2-4-10(13)7-9/h2-13,17,23,27H,14-16,18-19H2,1H3,(H,35,36);2-4,7,15H,5-6H2,1H3/t23-,27+;/m1./s1.
What are the key properties of 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 798.72 g/mol, XLogP of 9.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 161007929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).