tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate

C22H32N6O2 — CID 71866192

IUPACtert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccccc2)C2(CCCCC2)C1
InChIInChI=1S/C22H32N6O2/c1-21(2,3)30-20(29)26-14-15-27(22(17-26)12-8-5-9-13-22)16-19-23-24-25-28(19)18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3
InChIKeyMPTDPCXSTYDRFM-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate

tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate (PubChem CID 71866192) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate
PubChem CID71866192
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nametert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccccc2)C2(CCCCC2)C1
InChIInChI=1S/C22H32N6O2/c1-21(2,3)30-20(29)26-14-15-27(22(17-26)12-8-5-9-13-22)16-19-23-24-25-28(19)18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3
InChIKeyMPTDPCXSTYDRFM-UHFFFAOYSA-N
XLogP3.42
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate (CID 71866192) is tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nnnn2-c2ccccc2)C2(CCCCC2)C1.
What is the InChIKey of tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The InChIKey is MPTDPCXSTYDRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-21(2,3)30-20(29)26-14-15-27(22(17-26)12-8-5-9-13-22)16-19-23-24-25-28(19)18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3.
What are the key properties of tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate?
tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 71866192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).