tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate

C26H29ClN2O5 — CID 24953807

IUPACtert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H29ClN2O5/c1-25(2,3)34-24(32)28-15-13-26(14-16-28)21(17-5-9-19(27)10-6-17)29(23(26)31)20-11-7-18(8-12-20)22(30)33-4/h5-12,21H,13-16H2,1-4H3
InChIKeyPZIYTRADHZLOTK-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 24953807) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID24953807
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Nametert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H29ClN2O5/c1-25(2,3)34-24(32)28-15-13-26(14-16-28)21(17-5-9-19(27)10-6-17)29(23(26)31)20-11-7-18(8-12-20)22(30)33-4/h5-12,21H,13-16H2,1-4H3
InChIKeyPZIYTRADHZLOTK-UHFFFAOYSA-N
XLogP5.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 24953807) is tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate is COC(=O)c1ccc(N2C(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is PZIYTRADHZLOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-25(2,3)34-24(32)28-15-13-26(14-16-28)21(17-5-9-19(27)10-6-17)29(23(26)31)20-11-7-18(8-12-20)22(30)33-4/h5-12,21H,13-16H2,1-4H3.
What are the key properties of tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 484.98 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 24953807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).