tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate

C38H64N4O6 — CID 175929655

IUPACtert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC1(CC(N3CCOCC3)C1)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(CC(N3CCOCC3)C1)C2
InChIInChI=1S/2C19H32N2O3/c2*1-18(2,3)24-17(22)21-14-4-5-15(21)11-19(10-14)12-16(13-19)20-6-8-23-9-7-20/h2*14-16H,4-13H2,1-3H3
InChIKeyZQJGUBFQDGDUFX-UHFFFAOYSA-N
MW672.95 g/mol
LogP6.06
Rot. Bonds2

About tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate

tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate (PubChem CID 175929655) has the molecular formula C38H64N4O6 and a molecular weight of 672.95 g/mol. Its IUPAC name is tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
PubChem CID175929655
Molecular FormulaC38H64N4O6
Molecular Weight672.95 g/mol
Exact Mass672.48
IUPAC Nametert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC1(CC(N3CCOCC3)C1)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(CC(N3CCOCC3)C1)C2
InChIInChI=1S/2C19H32N2O3/c2*1-18(2,3)24-17(22)21-14-4-5-15(21)11-19(10-14)12-16(13-19)20-6-8-23-9-7-20/h2*14-16H,4-13H2,1-3H3
InChIKeyZQJGUBFQDGDUFX-UHFFFAOYSA-N
XLogP6.06
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-1'-(oxan-4-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 169161086
tert-butyl (1S,5R)-3'-aminospiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate
CID 153400871
tert-butyl 3-morpholin-4-yl-8-azaspiro[4.5]decane-8-carboxylate
CID 169144108
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl (1S,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
CID 124544654
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
8-O-tert-butyl 3-O-methyl 3-amino-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171936403
tert-butyl (1S,5R)-3-[(4-methyloxan-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 99782089
tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964914
tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate?
The IUPAC name of tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate (CID 175929655) is tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate.
What is the SMILES notation for tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate?
The canonical SMILES for tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC1(CC(N3CCOCC3)C1)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(CC(N3CCOCC3)C1)C2.
What is the InChIKey of tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate?
The InChIKey is ZQJGUBFQDGDUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H32N2O3/c2*1-18(2,3)24-17(22)21-14-4-5-15(21)11-19(10-14)12-16(13-19)20-6-8-23-9-7-20/h2*14-16H,4-13H2,1-3H3.
What are the key properties of tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate?
tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate has a molecular weight of 672.95 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3'-morpholin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-carboxylate is sourced from PubChem (CID 175929655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).