tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

C17H32N2O4 — CID 146133508

IUPACtert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(NCCCO)CCO2
InChIInChI=1S/C17H32N2O4/c1-16(2,3)23-15(21)19-9-6-17(7-10-19)13-14(5-12-22-17)18-8-4-11-20/h14,18,20H,4-13H2,1-3H3
InChIKeyZJRYNWHOBIVBOK-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (PubChem CID 146133508) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
PubChem CID146133508
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(NCCCO)CCO2
InChIInChI=1S/C17H32N2O4/c1-16(2,3)23-15(21)19-9-6-17(7-10-19)13-14(5-12-22-17)18-8-4-11-20/h14,18,20H,4-13H2,1-3H3
InChIKeyZJRYNWHOBIVBOK-UHFFFAOYSA-N
XLogP1.91
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate (CID 146133508) is tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(NCCCO)CCO2.
What is the InChIKey of tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
The InChIKey is ZJRYNWHOBIVBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-16(2,3)23-15(21)19-9-6-17(7-10-19)13-14(5-12-22-17)18-8-4-11-20/h14,18,20H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 146133508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).