benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C18H19N3O4 — CID 21275427

IUPACbenzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESN#CCN1C(=O)CC2(CCN(C(=O)OCc3ccccc3)CC2)C1=O
InChIInChI=1S/C18H19N3O4/c19-8-11-21-15(22)12-18(16(21)23)6-9-20(10-7-18)17(24)25-13-14-4-2-1-3-5-14/h1-5H,6-7,9-13H2
InChIKeyZTMKNFCFQSSVIW-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.69
Rot. Bonds3

About benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate

benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 21275427) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID21275427
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namebenzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESN#CCN1C(=O)CC2(CCN(C(=O)OCc3ccccc3)CC2)C1=O
InChIInChI=1S/C18H19N3O4/c19-8-11-21-15(22)12-18(16(21)23)6-9-20(10-7-18)17(24)25-13-14-4-2-1-3-5-14/h1-5H,6-7,9-13H2
InChIKeyZTMKNFCFQSSVIW-UHFFFAOYSA-N
XLogP1.69
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2-prop-2-ynylidene-7-azaspiro[3.5]nonane-7-carboxylate
CID 142325029
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 4-(benzylamino)-4-carbamoylpiperidine-1-carboxylate
CID 130516767
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
CID 71304134

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 21275427) is benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate is N#CCN1C(=O)CC2(CCN(C(=O)OCc3ccccc3)CC2)C1=O.
What is the InChIKey of benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ZTMKNFCFQSSVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c19-8-11-21-15(22)12-18(16(21)23)6-9-20(10-7-18)17(24)25-13-14-4-2-1-3-5-14/h1-5H,6-7,9-13H2.
What are the key properties of benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(cyanomethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 21275427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).