tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

C27H48N4O4 — CID 66661078

IUPACtert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.O=C(O)N1CCC2(CC1)CCN(C1CC1)CC2
InChIInChI=1S/C14H26N2O2.C13H22N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;16-12(17)15-9-5-13(6-10-15)3-7-14(8-4-13)11-1-2-11/h15H,4-11H2,1-3H3;11H,1-10H2,(H,16,17)
InChIKeyACFWSSZANFUYHQ-UHFFFAOYSA-N
MW492.71 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 66661078) has the molecular formula C27H48N4O4 and a molecular weight of 492.71 g/mol. Its IUPAC name is tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
PubChem CID66661078
Molecular FormulaC27H48N4O4
Molecular Weight492.71 g/mol
Exact Mass492.37
IUPAC Nametert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.O=C(O)N1CCC2(CC1)CCN(C1CC1)CC2
InChIInChI=1S/C14H26N2O2.C13H22N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;16-12(17)15-9-5-13(6-10-15)3-7-14(8-4-13)11-1-2-11/h15H,4-11H2,1-3H3;11H,1-10H2,(H,16,17)
InChIKeyACFWSSZANFUYHQ-UHFFFAOYSA-N
XLogP4.39
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (CID 66661078) is tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.O=C(O)N1CCC2(CC1)CCN(C1CC1)CC2.
What is the InChIKey of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is ACFWSSZANFUYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2.C13H22N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;16-12(17)15-9-5-13(6-10-15)3-7-14(8-4-13)11-1-2-11/h15H,4-11H2,1-3H3;11H,1-10H2,(H,16,17).
What are the key properties of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 492.71 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 66661078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).