tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate

C15H25ClN2O3 — CID 142473443

IUPACtert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cl)CC2)CC1
InChIInChI=1S/C15H25ClN2O3/c1-14(2,3)21-13(20)18-10-6-15(7-11-18)4-8-17(9-5-15)12(16)19/h4-11H2,1-3H3
InChIKeyZRYHRDFLUYMTLI-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.46
Rot. Bonds

About tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 142473443) has the molecular formula C15H25ClN2O3 and a molecular weight of 316.83 g/mol. Its IUPAC name is tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID142473443
Molecular FormulaC15H25ClN2O3
Molecular Weight316.83 g/mol
Exact Mass316.16
IUPAC Nametert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cl)CC2)CC1
InChIInChI=1S/C15H25ClN2O3/c1-14(2,3)21-13(20)18-10-6-15(7-11-18)4-8-17(9-5-15)12(16)19/h4-11H2,1-3H3
InChIKeyZRYHRDFLUYMTLI-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 155894204
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
CID 53484576
tert-butyl 2-ethyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145230287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate (CID 142473443) is tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cl)CC2)CC1.
What is the InChIKey of tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is ZRYHRDFLUYMTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O3/c1-14(2,3)21-13(20)18-10-6-15(7-11-18)4-8-17(9-5-15)12(16)19/h4-11H2,1-3H3.
What are the key properties of tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 316.83 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 142473443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).