tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate

C19H32N2O4 — CID 170143310

IUPACtert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
SMILESCCOCC(C=O)N1CC2(CC3CCC(C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H32N2O4/c1-5-24-11-16(10-22)20-12-19(13-20)8-14-6-7-15(9-19)21(14)17(23)25-18(2,3)4/h10,14-16H,5-9,11-13H2,1-4H3
InChIKeyIFACLXGSHCHBSX-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate

tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate (PubChem CID 170143310) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
PubChem CID170143310
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Nametert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
SMILESCCOCC(C=O)N1CC2(CC3CCC(C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H32N2O4/c1-5-24-11-16(10-22)20-12-19(13-20)8-14-6-7-15(9-19)21(14)17(23)25-18(2,3)4/h10,14-16H,5-9,11-13H2,1-4H3
InChIKeyIFACLXGSHCHBSX-UHFFFAOYSA-N
XLogP2.45
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3'-aminospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 153400871
tert-butyl (1S,5R)-1'-(oxan-4-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 169161086
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 175929655
tert-butyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964154
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
CID 124544654
tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952739
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 3-hydroxy-3-non-8-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate?
The IUPAC name of tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate (CID 170143310) is tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate.
What is the SMILES notation for tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate?
The canonical SMILES for tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate is CCOCC(C=O)N1CC2(CC3CCC(C2)N3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate?
The InChIKey is IFACLXGSHCHBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-5-24-11-16(10-22)20-12-19(13-20)8-14-6-7-15(9-19)21(14)17(23)25-18(2,3)4/h10,14-16H,5-9,11-13H2,1-4H3.
What are the key properties of tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate?
tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-(1-ethoxy-3-oxopropan-2-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate is sourced from PubChem (CID 170143310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).