tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C23H29NO5 — CID 54199610

IUPACtert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OC(=O)C(C(c1ccccc1)C1CC1)C2=O
InChIInChI=1S/C23H29NO5/c1-22(2,3)29-21(27)24-13-11-23(12-14-24)19(25)18(20(26)28-23)17(16-9-10-16)15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3
InChIKeyPOHGIKARKPTRBC-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 54199610) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID54199610
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Nametert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OC(=O)C(C(c1ccccc1)C1CC1)C2=O
InChIInChI=1S/C23H29NO5/c1-22(2,3)29-21(27)24-13-11-23(12-14-24)19(25)18(20(26)28-23)17(16-9-10-16)15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3
InChIKeyPOHGIKARKPTRBC-UHFFFAOYSA-N
XLogP3.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

ethyl (3R)-3-acetyl-2-methyl-3-phenyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 395106
2-oxo-3-(4-Fluorobenzyl)-8-(t-butoxycarbonyl)-8-aza-1-oxa-spiro[4.5]decane
CID 18374658
Tert-butyl 4-[2-ethoxycarbonyl-4-(4-fluorophenyl)butanoyl]piperidine-1-carboxylate
CID 176229247
Tert-butyl 4-[(2-oxo-4-phenylbutoxy)methyl]piperidine-1-carboxylate
CID 154714361
Ethyl 2-acetyl-3-methyl-2-phenyl-4-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 496805
Ethyl 4-(2-phenylethyl)-1-(tetrahydro-3-furanylcarbonyl)-4-piperidinecarboxylate
CID 45190006
Ethyl 4-(3-phenylpropyl)-1-(tetrahydro-3-furanylcarbonyl)-4-piperidinecarboxylate
CID 45198881
8-Carbethoxy-4-phenyl-1-oxa-8-azaspiro[4,5]decan-2-one
CID 12832713
3-[Cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 53728148
8-Acetyl-3-(2,4,6-trimethylphenyl)-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 53811568
Ethyl 4-(3-ethoxy-3-oxopropanoyl)-4-phenylpiperidine-1-carboxylate
CID 53975481
3-[Cyclopropyl(phenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 54140453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 54199610) is tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)OC(=O)C(C(c1ccccc1)C1CC1)C2=O.
What is the InChIKey of tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is POHGIKARKPTRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-22(2,3)29-21(27)24-13-11-23(12-14-24)19(25)18(20(26)28-23)17(16-9-10-16)15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3.
What are the key properties of tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyclopropyl(phenyl)methyl]-2,4-dioxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 54199610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).