phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate

C30H28N2O5 — CID 88942973

IUPACphenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESO=C[C@H]1CN(C(=O)Oc2ccccc2)C[C@H]1Cc1cccc(OCCc2cnc(-c3ccccc3)o2)c1
InChIInChI=1S/C30H28N2O5/c33-21-25-20-32(30(34)37-26-11-5-2-6-12-26)19-24(25)16-22-8-7-13-27(17-22)35-15-14-28-18-31-29(36-28)23-9-3-1-4-10-23/h1-13,17-18,21,24-25H,14-16,19-20H2/t24-,25-/m1/s1
InChIKeyGGIQUNQOLQQMOK-JWQCQUIFSA-N
MW496.56 g/mol
LogP5.45
Rot. Bonds9

About phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate

phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 88942973) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID88942973
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Namephenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESO=C[C@H]1CN(C(=O)Oc2ccccc2)C[C@H]1Cc1cccc(OCCc2cnc(-c3ccccc3)o2)c1
InChIInChI=1S/C30H28N2O5/c33-21-25-20-32(30(34)37-26-11-5-2-6-12-26)19-24(25)16-22-8-7-13-27(17-22)35-15-14-28-18-31-29(36-28)23-9-3-1-4-10-23/h1-13,17-18,21,24-25H,14-16,19-20H2/t24-,25-/m1/s1
InChIKeyGGIQUNQOLQQMOK-JWQCQUIFSA-N
XLogP5.45
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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-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
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
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
(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
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 58977733
(2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde
CID 59026417

Frequently Asked Questions

What is the IUPAC name of phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate (CID 88942973) is phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate is O=C[C@H]1CN(C(=O)Oc2ccccc2)C[C@H]1Cc1cccc(OCCc2cnc(-c3ccccc3)o2)c1.
What is the InChIKey of phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GGIQUNQOLQQMOK-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H28N2O5/c33-21-25-20-32(30(34)37-26-11-5-2-6-12-26)19-24(25)16-22-8-7-13-27(17-22)35-15-14-28-18-31-29(36-28)23-9-3-1-4-10-23/h1-13,17-18,21,24-25H,14-16,19-20H2/t24-,25-/m1/s1.
What are the key properties of phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate?
phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88942973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).