tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C27H46N4O4 — CID 66661080

IUPACtert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C3CC3)CC2)C(OC(=O)N2CCC3(CCNCC3)CC2)C1
InChIInChI=1S/C27H46N4O4/c1-25(2,3)35-24(33)31-19-12-27(10-17-29(18-11-27)21-4-5-21)22(20-31)34-23(32)30-15-8-26(9-16-30)6-13-28-14-7-26/h21-22,28H,4-20H2,1-3H3
InChIKeyUXTKBYXIADKEOY-UHFFFAOYSA-N
MW490.69 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 66661080) has the molecular formula C27H46N4O4 and a molecular weight of 490.69 g/mol. Its IUPAC name is tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID66661080
Molecular FormulaC27H46N4O4
Molecular Weight490.69 g/mol
Exact Mass490.35
IUPAC Nametert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C3CC3)CC2)C(OC(=O)N2CCC3(CCNCC3)CC2)C1
InChIInChI=1S/C27H46N4O4/c1-25(2,3)35-24(33)31-19-12-27(10-17-29(18-11-27)21-4-5-21)22(20-31)34-23(32)30-15-8-26(9-16-30)6-13-28-14-7-26/h21-22,28H,4-20H2,1-3H3
InChIKeyUXTKBYXIADKEOY-UHFFFAOYSA-N
XLogP3.84
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 66661080) is tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(C3CC3)CC2)C(OC(=O)N2CCC3(CCNCC3)CC2)C1.
What is the InChIKey of tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is UXTKBYXIADKEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O4/c1-25(2,3)35-24(33)31-19-12-27(10-17-29(18-11-27)21-4-5-21)22(20-31)34-23(32)30-15-8-26(9-16-30)6-13-28-14-7-26/h21-22,28H,4-20H2,1-3H3.
What are the key properties of tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 490.69 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-cyclopropyl-5-(3,9-diazaspiro[5.5]undecane-3-carbonyloxy)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 66661080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).