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Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C22H32N2O5 — CID 130202713

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOc1ccc(CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)OC(C)C2=O)cc1
InChIInChI=1S/C22H32N2O5/c1-16-19(25)24(14-17-6-8-18(27-5)9-7-17)15-22(28-16)10-12-23(13-11-22)20(26)29-21(2,3)4/h6-9,16H,10-15H2,1-5H3
InChIKeyAXXCYINLQLXSLT-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.21
Rot. Bonds3

About Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 130202713) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID130202713
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOc1ccc(CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)OC(C)C2=O)cc1
InChIInChI=1S/C22H32N2O5/c1-16-19(25)24(14-17-6-8-18(27-5)9-7-17)15-22(28-16)10-12-23(13-11-22)20(26)29-21(2,3)4/h6-9,16H,10-15H2,1-5H3
InChIKeyAXXCYINLQLXSLT-UHFFFAOYSA-N
XLogP3.21
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 130202713) is tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is COc1ccc(CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)OC(C)C2=O)cc1.
What is the InChIKey of Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is AXXCYINLQLXSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-16-19(25)24(14-17-6-8-18(27-5)9-7-17)15-22(28-16)10-12-23(13-11-22)20(26)29-21(2,3)4/h6-9,16H,10-15H2,1-5H3.
What are the key properties of Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 130202713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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