tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate

C26H34N2O2 — CID 170772009

IUPACtert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2(C1)CN(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H34N2O2/c1-25(2,3)30-24(29)27-17-11-10-16-26(18-27)19-28(20-26)23(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,23H,10-11,16-20H2,1-3H3
InChIKeyPALNGBZJWWDQTF-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.50
Rot. Bonds3

About tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate

tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate (PubChem CID 170772009) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate
PubChem CID170772009
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC2(C1)CN(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H34N2O2/c1-25(2,3)30-24(29)27-17-11-10-16-26(18-27)19-28(20-26)23(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,23H,10-11,16-20H2,1-3H3
InChIKeyPALNGBZJWWDQTF-UHFFFAOYSA-N
XLogP5.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate?
The IUPAC name of tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate (CID 170772009) is tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate?
The canonical SMILES for tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate is CC(C)(C)OC(=O)N1CCCCC2(C1)CN(C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate?
The InChIKey is PALNGBZJWWDQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-25(2,3)30-24(29)27-17-11-10-16-26(18-27)19-28(20-26)23(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,23H,10-11,16-20H2,1-3H3.
What are the key properties of tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate?
tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzhydryl-2,9-diazaspiro[3.6]decane-9-carboxylate is sourced from PubChem (CID 170772009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).