tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate

C29H36N2O4 — CID 10695942

IUPACtert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate
SMILESCCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H36N2O4/c1-5-6-19-30-26(33)29(17-9-10-18-29)27(34)31(30)20-21-13-15-22(16-14-21)23-11-7-8-12-24(23)25(32)35-28(2,3)4/h7-8,11-16H,5-6,9-10,17-20H2,1-4H3
InChIKeyWQGDRVYQOYJRSU-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.76
Rot. Bonds7

About tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate

tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate (PubChem CID 10695942) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate
PubChem CID10695942
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Nametert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate
SMILESCCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H36N2O4/c1-5-6-19-30-26(33)29(17-9-10-18-29)27(34)31(30)20-21-13-15-22(16-14-21)23-11-7-8-12-24(23)25(32)35-28(2,3)4/h7-8,11-16H,5-6,9-10,17-20H2,1-4H3
InChIKeyWQGDRVYQOYJRSU-UHFFFAOYSA-N
XLogP5.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate (CID 10695942) is tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate is CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate?
The InChIKey is WQGDRVYQOYJRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-5-6-19-30-26(33)29(17-9-10-18-29)27(34)31(30)20-21-13-15-22(16-14-21)23-11-7-8-12-24(23)25(32)35-28(2,3)4/h7-8,11-16H,5-6,9-10,17-20H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate?
tert-butyl 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate has a molecular weight of 476.62 g/mol, XLogP of 5.76, 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-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 10695942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).