tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate

C17H31NO3 — CID 118387777

IUPACtert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CCO)CC2)CC1
InChIInChI=1S/C17H31NO3/c1-16(2,3)21-15(20)18-11-9-17(10-12-18)7-4-14(5-8-17)6-13-19/h14,19H,4-13H2,1-3H3
InChIKeyRPRUNGDDUDYFFG-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 118387777) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID118387777
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CCO)CC2)CC1
InChIInChI=1S/C17H31NO3/c1-16(2,3)21-15(20)18-11-9-17(10-12-18)7-4-14(5-8-17)6-13-19/h14,19H,4-13H2,1-3H3
InChIKeyRPRUNGDDUDYFFG-UHFFFAOYSA-N
XLogP3.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate (CID 118387777) is tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(CCO)CC2)CC1.
What is the InChIKey of tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is RPRUNGDDUDYFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-16(2,3)21-15(20)18-11-9-17(10-12-18)7-4-14(5-8-17)6-13-19/h14,19H,4-13H2,1-3H3.
What are the key properties of tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 118387777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).