tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C13H21ClN2O3 — CID 172876279

IUPACtert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)CCl)C2)C1
InChIInChI=1S/C13H21ClN2O3/c1-12(2,3)19-11(18)16-8-13(9-16)4-5-15(7-13)10(17)6-14/h4-9H2,1-3H3
InChIKeyYAOFXQSIDPKYON-UHFFFAOYSA-N
MW288.77 g/mol
LogP1.69
Rot. Bonds1

About tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 172876279) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID172876279
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Nametert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)CCl)C2)C1
InChIInChI=1S/C13H21ClN2O3/c1-12(2,3)19-11(18)16-8-13(9-16)4-5-15(7-13)10(17)6-14/h4-9H2,1-3H3
InChIKeyYAOFXQSIDPKYON-UHFFFAOYSA-N
XLogP1.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
1-(6-azaspiro[3.4]octan-6-yl)-2-chloroethanone
CID 130670155
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 2-ethyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145230287
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 172876279) is tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C(=O)CCl)C2)C1.
What is the InChIKey of tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is YAOFXQSIDPKYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3/c1-12(2,3)19-11(18)16-8-13(9-16)4-5-15(7-13)10(17)6-14/h4-9H2,1-3H3.
What are the key properties of tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 288.77 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 172876279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).