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

C49H55BrN4O11 — CID 158106766

IUPAC1-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
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1cccc(OCCBr)c1.O=C(O)[C@H]1CN(C(=O)Oc2ccccc2)C[C@H]1Cc1cccc(OCCc2noc(-c3ccccc3)n2)c1
InChIInChI=1S/C29H27N3O6.C20H28BrNO5/c33-28(34)25-19-32(29(35)37-23-11-5-2-6-12-23)18-22(25)16-20-8-7-13-24(17-20)36-15-14-26-30-27(38-31-26)21-9-3-1-4-10-21;1-20(2,3)27-19(24)22-12-15(17(13-22)18(23)25-4)10-14-6-5-7-16(11-14)26-9-8-21/h1-13,17,22,25H,14-16,18-19H2,(H,33,34);5-7,11,15,17H,8-10,12-13H2,1-4H3/t22-,25+;15-,17+/m11/s1
InChIKeyFPXVDPGNQKERLU-GOQUTMBHSA-N
MW955.90 g/mol
LogP8.39
Rot. Bonds15

About 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

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 (PubChem CID 158106766) has the molecular formula C49H55BrN4O11 and a molecular weight of 955.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158106766
Molecular FormulaC49H55BrN4O11
Molecular Weight955.90 g/mol
Exact Mass954.31
IUPAC Name1-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
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1cccc(OCCBr)c1.O=C(O)[C@H]1CN(C(=O)Oc2ccccc2)C[C@H]1Cc1cccc(OCCc2noc(-c3ccccc3)n2)c1
InChIInChI=1S/C29H27N3O6.C20H28BrNO5/c33-28(34)25-19-32(29(35)37-23-11-5-2-6-12-23)18-22(25)16-20-8-7-13-24(17-20)36-15-14-26-30-27(38-31-26)21-9-3-1-4-10-21;1-20(2,3)27-19(24)22-12-15(17(13-22)18(23)25-4)10-14-6-5-7-16(11-14)26-9-8-21/h1-13,17,22,25H,14-16,18-19H2,(H,33,34);5-7,11,15,17H,8-10,12-13H2,1-4H3/t22-,25+;15-,17+/m11/s1
InChIKeyFPXVDPGNQKERLU-GOQUTMBHSA-N
XLogP8.39
TPSA180.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.90
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 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-(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
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[[4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate
CID 58977292
(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-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10347250
3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
CID 58977385
3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
CID 59026582
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
(3S,4S)-1-ethoxycarbonyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58977645
phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
CID 88942973
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1cccc(OCCBr)c1.O=C(O)[C@H]1CN(C(=O)Oc2ccccc2)C[C@H]1Cc1cccc(OCCc2noc(-c3ccccc3)n2)c1.
What is the InChIKey of 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?
The InChIKey is FPXVDPGNQKERLU-GOQUTMBHSA-N. The full InChI is InChI=1S/C29H27N3O6.C20H28BrNO5/c33-28(34)25-19-32(29(35)37-23-11-5-2-6-12-23)18-22(25)16-20-8-7-13-24(17-20)36-15-14-26-30-27(38-31-26)21-9-3-1-4-10-21;1-20(2,3)27-19(24)22-12-15(17(13-22)18(23)25-4)10-14-6-5-7-16(11-14)26-9-8-21/h1-13,17,22,25H,14-16,18-19H2,(H,33,34);5-7,11,15,17H,8-10,12-13H2,1-4H3/t22-,25+;15-,17+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 955.90 g/mol, XLogP of 8.39, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158106766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).