tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate

C19H35NO3 — CID 171484924

IUPACtert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CCCCO)CC2)CC1
InChIInChI=1S/C19H35NO3/c1-18(2,3)23-17(22)20-13-11-19(12-14-20)9-7-16(8-10-19)6-4-5-15-21/h16,21H,4-15H2,1-3H3
InChIKeyNTQWACPMOWCQAC-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 171484924) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID171484924
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nametert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CCCCO)CC2)CC1
InChIInChI=1S/C19H35NO3/c1-18(2,3)23-17(22)20-13-11-19(12-14-20)9-7-16(8-10-19)6-4-5-15-21/h16,21H,4-15H2,1-3H3
InChIKeyNTQWACPMOWCQAC-UHFFFAOYSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate (CID 171484924) is tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(CCCCO)CC2)CC1.
What is the InChIKey of tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is NTQWACPMOWCQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-18(2,3)23-17(22)20-13-11-19(12-14-20)9-7-16(8-10-19)6-4-5-15-21/h16,21H,4-15H2,1-3H3.
What are the key properties of tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 325.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-hydroxybutyl)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171484924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).