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

C61H65ClN4O12 — CID 169424147

IUPAC1-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
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C31H29ClN2O6.C30H36N2O6/c1-20-28(33-29(39-20)22-7-3-2-4-8-22)14-15-38-26-9-5-6-21(17-26)16-23-18-34(19-27(23)30(35)36)31(37)40-25-12-10-24(32)11-13-25;1-20-26(31-27(37-20)22-11-7-6-8-12-22)14-15-36-24-13-9-10-21(17-24)16-23-18-32(19-25(23)28(33)35-5)29(34)38-30(2,3)4/h2-13,17,23,27H,14-16,18-19H2,1H3,(H,35,36);6-13,17,23,25H,14-16,18-19H2,1-5H3/t23-,27+;23-,25+/m11/s1
InChIKeyBPEKKJMCXGESQW-AVVOUIBZSA-N
MW1081.66 g/mol
LogP11.77
Rot. Bonds17

About 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

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 (PubChem CID 169424147) has the molecular formula C61H65ClN4O12 and a molecular weight of 1081.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID169424147
Molecular FormulaC61H65ClN4O12
Molecular Weight1081.66 g/mol
Exact Mass1080.43
IUPAC Name1-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
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C31H29ClN2O6.C30H36N2O6/c1-20-28(33-29(39-20)22-7-3-2-4-8-22)14-15-38-26-9-5-6-21(17-26)16-23-18-34(19-27(23)30(35)36)31(37)40-25-12-10-24(32)11-13-25;1-20-26(31-27(37-20)22-11-7-6-8-12-22)14-15-36-24-13-9-10-21(17-24)16-23-18-32(19-25(23)28(33)35-5)29(34)38-30(2,3)4/h2-13,17,23,27H,14-16,18-19H2,1H3,(H,35,36);6-13,17,23,25H,14-16,18-19H2,1-5H3/t23-,27+;23-,25+/m11/s1
InChIKeyBPEKKJMCXGESQW-AVVOUIBZSA-N
XLogP11.77
TPSA193.20 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.66
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 158106765
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 158106766
(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
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
(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)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10097918
(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
(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
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
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 58977733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@@H]2C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is BPEKKJMCXGESQW-AVVOUIBZSA-N. The full InChI is InChI=1S/C31H29ClN2O6.C30H36N2O6/c1-20-28(33-29(39-20)22-7-3-2-4-8-22)14-15-38-26-9-5-6-21(17-26)16-23-18-34(19-27(23)30(35)36)31(37)40-25-12-10-24(32)11-13-25;1-20-26(31-27(37-20)22-11-7-6-8-12-22)14-15-36-24-13-9-10-21(17-24)16-23-18-32(19-25(23)28(33)35-5)29(34)38-30(2,3)4/h2-13,17,23,27H,14-16,18-19H2,1H3,(H,35,36);6-13,17,23,25H,14-16,18-19H2,1-5H3/t23-,27+;23-,25+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1081.66 g/mol, XLogP of 11.77, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169424147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).