ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate

C21H29N3O5 — CID 23384248

IUPACethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate
SMILES[H]/N=C(\OCC)c1ccc(C2=NOC(CN3CCC(OCC(=O)OCC)C3)C2)cc1
InChIInChI=1S/C21H29N3O5/c1-3-26-20(25)14-28-17-9-10-24(12-17)13-18-11-19(23-29-18)15-5-7-16(8-6-15)21(22)27-4-2/h5-8,17-18,22H,3-4,9-14H2,1-2H3/b22-21-
InChIKeyJLUPBLVIXJJSGQ-DQRAZIAOSA-N
MW403.48 g/mol
LogP2.20
Rot. Bonds9

About ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate

ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate (PubChem CID 23384248) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate
PubChem CID23384248
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate
SMILES[H]/N=C(\OCC)c1ccc(C2=NOC(CN3CCC(OCC(=O)OCC)C3)C2)cc1
InChIInChI=1S/C21H29N3O5/c1-3-26-20(25)14-28-17-9-10-24(12-17)13-18-11-19(23-29-18)15-5-7-16(8-6-15)21(22)27-4-2/h5-8,17-18,22H,3-4,9-14H2,1-2H3/b22-21-
InChIKeyJLUPBLVIXJJSGQ-DQRAZIAOSA-N
XLogP2.20
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate (CID 23384248) is ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate is [H]/N=C(\OCC)c1ccc(C2=NOC(CN3CCC(OCC(=O)OCC)C3)C2)cc1.
What is the InChIKey of ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate?
The InChIKey is JLUPBLVIXJJSGQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-26-20(25)14-28-17-9-10-24(12-17)13-18-11-19(23-29-18)15-5-7-16(8-6-15)21(22)27-4-2/h5-8,17-18,22H,3-4,9-14H2,1-2H3/b22-21-.
What are the key properties of ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate?
ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate has a molecular weight of 403.48 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[3-[4-(C-ethoxycarbonimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]oxyacetate is sourced from PubChem (CID 23384248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).