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

C29H35N3O6 — CID 58977292

IUPAC1-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
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H35N3O6/c1-5-35-27(33)24-19-32(28(34)37-29(2,3)4)18-22(24)17-20-11-13-23(14-12-20)36-16-15-25-30-26(38-31-25)21-9-7-6-8-10-21/h6-14,22,24H,5,15-19H2,1-4H3/t22-,24+/m1/s1
InChIKeyUKWQDRWAYVKJIN-VWNXMTODSA-N
MW521.61 g/mol
LogP4.95
Rot. Bonds9

About 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

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 (PubChem CID 58977292) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58977292
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name1-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
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1
InChIInChI=1S/C29H35N3O6/c1-5-35-27(33)24-19-32(28(34)37-29(2,3)4)18-22(24)17-20-11-13-23(14-12-20)36-16-15-25-30-26(38-31-25)21-9-7-6-8-10-21/h6-14,22,24H,5,15-19H2,1-4H3/t22-,24+/m1/s1
InChIKeyUKWQDRWAYVKJIN-VWNXMTODSA-N
XLogP4.95
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
ethyl (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-3-carboxylate
CID 58977866
(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
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
4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate
CID 58977869
(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)-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
ethyl (3S,4S)-4-[[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 58977310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Cc1ccc(OCCc2noc(-c3ccccc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is UKWQDRWAYVKJIN-VWNXMTODSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-5-35-27(33)24-19-32(28(34)37-29(2,3)4)18-22(24)17-20-11-13-23(14-12-20)36-16-15-25-30-26(38-31-25)21-9-7-6-8-10-21/h6-14,22,24H,5,15-19H2,1-4H3/t22-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 521.61 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58977292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).