ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate

C18H24N2O3 — CID 162626592

IUPACethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC3(COc4ccccc4C3)C2)C1
InChIInChI=1S/C18H24N2O3/c1-2-22-17(21)19-8-7-15(10-19)20-11-18(12-20)9-14-5-3-4-6-16(14)23-13-18/h3-6,15H,2,7-13H2,1H3
InChIKeyKEDHHOSFFUGNGS-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.15
Rot. Bonds2

About ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate

ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate (PubChem CID 162626592) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate
PubChem CID162626592
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC3(COc4ccccc4C3)C2)C1
InChIInChI=1S/C18H24N2O3/c1-2-22-17(21)19-8-7-15(10-19)20-11-18(12-20)9-14-5-3-4-6-16(14)23-13-18/h3-6,15H,2,7-13H2,1H3
InChIKeyKEDHHOSFFUGNGS-UHFFFAOYSA-N
XLogP2.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate (CID 162626592) is ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(N2CC3(COc4ccccc4C3)C2)C1.
What is the InChIKey of ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate?
The InChIKey is KEDHHOSFFUGNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-22-17(21)19-8-7-15(10-19)20-11-18(12-20)9-14-5-3-4-6-16(14)23-13-18/h3-6,15H,2,7-13H2,1H3.
What are the key properties of ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate?
ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-spiro[2,4-dihydrochromene-3,3'-azetidine]-1'-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162626592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).