4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane

C29H54N4O4 — CID 157231367

IUPAC4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane
SMILESC1CN(CC2CC3(CNC3)C2)CCO1.CC(C)(C)OC(=O)N1CC2(CC(CN3CCOCC3)C2)C1.[2H]CC
InChIInChI=1S/C16H28N2O3.C11H20N2O.C2H6/c1-15(2,3)21-14(19)18-11-16(12-18)8-13(9-16)10-17-4-6-20-7-5-17;1-3-14-4-2-13(1)7-10-5-11(6-10)8-12-9-11;1-2/h13H,4-12H2,1-3H3;10,12H,1-9H2;1-2H3/i;;1D
InChIKeyAUDJPYAVTQZCCX-PRQZKWGPSA-N
MW523.78 g/mol
LogP3.31
Rot. Bonds4

About 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane

4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane (PubChem CID 157231367) has the molecular formula C29H54N4O4 and a molecular weight of 523.78 g/mol. Its IUPAC name is 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane.

Molecular Properties

Compound Name4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane
PubChem CID157231367
Molecular FormulaC29H54N4O4
Molecular Weight523.78 g/mol
Exact Mass523.42
IUPAC Name4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane
SMILESC1CN(CC2CC3(CNC3)C2)CCO1.CC(C)(C)OC(=O)N1CC2(CC(CN3CCOCC3)C2)C1.[2H]CC
InChIInChI=1S/C16H28N2O3.C11H20N2O.C2H6/c1-15(2,3)21-14(19)18-11-16(12-18)8-13(9-16)10-17-4-6-20-7-5-17;1-3-14-4-2-13(1)7-10-5-11(6-10)8-12-9-11;1-2/h13H,4-12H2,1-3H3;10,12H,1-9H2;1-2H3/i;;1D
InChIKeyAUDJPYAVTQZCCX-PRQZKWGPSA-N
XLogP3.31
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane?
The IUPAC name of 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane (CID 157231367) is 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane.
What is the SMILES notation for 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane?
The canonical SMILES for 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane is C1CN(CC2CC3(CNC3)C2)CCO1.CC(C)(C)OC(=O)N1CC2(CC(CN3CCOCC3)C2)C1.[2H]CC.
What is the InChIKey of 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane?
The InChIKey is AUDJPYAVTQZCCX-PRQZKWGPSA-N. The full InChI is InChI=1S/C16H28N2O3.C11H20N2O.C2H6/c1-15(2,3)21-14(19)18-11-16(12-18)8-13(9-16)10-17-4-6-20-7-5-17;1-3-14-4-2-13(1)7-10-5-11(6-10)8-12-9-11;1-2/h13H,4-12H2,1-3H3;10,12H,1-9H2;1-2H3/i;;1D.
What are the key properties of 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane?
4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane has a molecular weight of 523.78 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.3]heptan-6-ylmethyl)morpholine;tert-butyl 6-(morpholin-4-ylmethyl)-2-azaspiro[3.3]heptane-2-carboxylate;deuterioethane is sourced from PubChem (CID 157231367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).