ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate

C29H29N3O5 — CID 70150041

IUPACethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C4=NC(c5ccccc5)ON4)cc3)cc2)NC1=O
InChIInChI=1S/C29H29N3O5/c1-2-35-26(33)17-23-16-24(30-28(23)34)18-36-25-14-12-20(13-15-25)19-8-10-21(11-9-19)27-31-29(37-32-27)22-6-4-3-5-7-22/h3-15,23-24,29H,2,16-18H2,1H3,(H,30,34)(H,31,32)/t23-,24-,29?/m0/s1
InChIKeyMILOHUGHNXPLQL-AOHZEJALSA-N
MW499.57 g/mol
LogP4.17
Rot. Bonds9

About ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate

ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate (PubChem CID 70150041) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
PubChem CID70150041
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Nameethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C4=NC(c5ccccc5)ON4)cc3)cc2)NC1=O
InChIInChI=1S/C29H29N3O5/c1-2-35-26(33)17-23-16-24(30-28(23)34)18-36-25-14-12-20(13-15-25)19-8-10-21(11-9-19)27-31-29(37-32-27)22-6-4-3-5-7-22/h3-15,23-24,29H,2,16-18H2,1H3,(H,30,34)(H,31,32)/t23-,24-,29?/m0/s1
InChIKeyMILOHUGHNXPLQL-AOHZEJALSA-N
XLogP4.17
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 153274999
ethyl 3-(naphthalene-2-carbonylamino)-3-[4-[[2-oxo-3-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 70050855
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856414
[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57189217
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57167841
ethyl 2-[1-[2-[[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)benzoyl]amino]acetyl]piperidin-4-yl]oxyacetate
CID 70053739
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998
propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57031882
tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 152773240
methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 56992024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate (CID 70150041) is ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C4=NC(c5ccccc5)ON4)cc3)cc2)NC1=O.
What is the InChIKey of ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The InChIKey is MILOHUGHNXPLQL-AOHZEJALSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-2-35-26(33)17-23-16-24(30-28(23)34)18-36-25-14-12-20(13-15-25)19-8-10-21(11-9-19)27-31-29(37-32-27)22-6-4-3-5-7-22/h3-15,23-24,29H,2,16-18H2,1H3,(H,30,34)(H,31,32)/t23-,24-,29?/m0/s1.
What are the key properties of ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate has a molecular weight of 499.57 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 70150041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).