tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C21H28N4O4 — CID 166168456

IUPACtert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](n1cnc3ccc(N)cc3c1=O)CO2
InChIInChI=1S/C21H28N4O4/c1-20(2,3)29-19(27)24-8-6-21(7-9-24)11-15(12-28-21)25-13-23-17-5-4-14(22)10-16(17)18(25)26/h4-5,10,13,15H,6-9,11-12,22H2,1-3H3/t15-/m0/s1
InChIKeyDTTKADSJXIBUGB-HNNXBMFYSA-N
MW400.48 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 166168456) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID166168456
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](n1cnc3ccc(N)cc3c1=O)CO2
InChIInChI=1S/C21H28N4O4/c1-20(2,3)29-19(27)24-8-6-21(7-9-24)11-15(12-28-21)25-13-23-17-5-4-14(22)10-16(17)18(25)26/h4-5,10,13,15H,6-9,11-12,22H2,1-3H3/t15-/m0/s1
InChIKeyDTTKADSJXIBUGB-HNNXBMFYSA-N
XLogP2.71
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 166168456) is tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](n1cnc3ccc(N)cc3c1=O)CO2.
What is the InChIKey of tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is DTTKADSJXIBUGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-20(2,3)29-19(27)24-8-6-21(7-9-24)11-15(12-28-21)25-13-23-17-5-4-14(22)10-16(17)18(25)26/h4-5,10,13,15H,6-9,11-12,22H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-amino-4-oxoquinazolin-3-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166168456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).