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

C28H52N4O4 — CID 66660935

IUPACtert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCCCN1CCC2(CC1)CCN(C(=O)O)CC2
InChIInChI=1S/2C14H26N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-2-3-8-15-9-4-14(5-10-15)6-11-16(12-7-14)13(17)18/h15H,4-11H2,1-3H3;2-12H2,1H3,(H,17,18)
InChIKeyZZEVZPYRKJMNNU-UHFFFAOYSA-N
MW508.75 g/mol
LogP5.03
Rot. Bonds3

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

tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 66660935) has the molecular formula C28H52N4O4 and a molecular weight of 508.75 g/mol. Its IUPAC name is tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
PubChem CID66660935
Molecular FormulaC28H52N4O4
Molecular Weight508.75 g/mol
Exact Mass508.40
IUPAC Nametert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCCCN1CCC2(CC1)CCN(C(=O)O)CC2
InChIInChI=1S/2C14H26N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-2-3-8-15-9-4-14(5-10-15)6-11-16(12-7-14)13(17)18/h15H,4-11H2,1-3H3;2-12H2,1H3,(H,17,18)
InChIKeyZZEVZPYRKJMNNU-UHFFFAOYSA-N
XLogP5.03
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 55.03
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-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (CID 66660935) is tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-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-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCCCN1CCC2(CC1)CCN(C(=O)O)CC2.
What is the InChIKey of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is ZZEVZPYRKJMNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H26N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;1-2-3-8-15-9-4-14(5-10-15)6-11-16(12-7-14)13(17)18/h15H,4-11H2,1-3H3;2-12H2,1H3,(H,17,18).
What are the key properties of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 508.75 g/mol, XLogP of 5.03, 3 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-butyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 66660935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).