tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate

C29H36N2O3 — CID 15745369

IUPACtert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H36N2O3/c1-5-6-13-25-30-29(18-9-10-19-29)27(33)31(25)20-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(32)34-28(2,3)4/h7-8,11-12,14-17H,5-6,9-10,13,18-20H2,1-4H3
InChIKeyVPOTWSUIDKEOHK-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.55
Rot. Bonds7

About tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate

tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate (PubChem CID 15745369) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate
PubChem CID15745369
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Nametert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H36N2O3/c1-5-6-13-25-30-29(18-9-10-19-29)27(33)31(25)20-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(32)34-28(2,3)4/h7-8,11-12,14-17H,5-6,9-10,13,18-20H2,1-4H3
InChIKeyVPOTWSUIDKEOHK-UHFFFAOYSA-N
XLogP6.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate (CID 15745369) is tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate?
The InChIKey is VPOTWSUIDKEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-5-6-13-25-30-29(18-9-10-19-29)27(33)31(25)20-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(32)34-28(2,3)4/h7-8,11-12,14-17H,5-6,9-10,13,18-20H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate?
tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate has a molecular weight of 460.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 15745369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).