tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate

C19H19NO4 — CID 134956334

IUPACtert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccco2)[C@@]12Cc1ccccc1C2=O
InChIInChI=1S/C19H19NO4/c1-18(2,3)24-17(22)20-15(14-9-6-10-23-14)19(20)11-12-7-4-5-8-13(12)16(19)21/h4-10,15H,11H2,1-3H3/t15-,19+,20?/m0/s1
InChIKeySCTUSORPHCNODJ-SXBLTQOBSA-N
MW325.36 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate

tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate (PubChem CID 134956334) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate
PubChem CID134956334
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nametert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccco2)[C@@]12Cc1ccccc1C2=O
InChIInChI=1S/C19H19NO4/c1-18(2,3)24-17(22)20-15(14-9-6-10-23-14)19(20)11-12-7-4-5-8-13(12)16(19)21/h4-10,15H,11H2,1-3H3/t15-,19+,20?/m0/s1
InChIKeySCTUSORPHCNODJ-SXBLTQOBSA-N
XLogP3.75
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate?
The IUPAC name of tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate (CID 134956334) is tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate is CC(C)(C)OC(=O)N1[C@@H](c2ccco2)[C@@]12Cc1ccccc1C2=O.
What is the InChIKey of tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate?
The InChIKey is SCTUSORPHCNODJ-SXBLTQOBSA-N. The full InChI is InChI=1S/C19H19NO4/c1-18(2,3)24-17(22)20-15(14-9-6-10-23-14)19(20)11-12-7-4-5-8-13(12)16(19)21/h4-10,15H,11H2,1-3H3/t15-,19+,20?/m0/s1.
What are the key properties of tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate?
tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3'R)-3'-(furan-2-yl)-3-oxospiro[1H-indene-2,2'-aziridine]-1'-carboxylate is sourced from PubChem (CID 134956334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).