2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid

C12H18ClNO3 — CID 71649547

IUPAC2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)C1CCC2(CC1)CCN(C(=O)CCl)C2
InChIInChI=1S/C12H18ClNO3/c13-7-10(15)14-6-5-12(8-14)3-1-9(2-4-12)11(16)17/h9H,1-8H2,(H,16,17)
InChIKeyMSGVWYBRMWEZNF-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.72
Rot. Bonds2

About 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid

2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 71649547) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID71649547
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)C1CCC2(CC1)CCN(C(=O)CCl)C2
InChIInChI=1S/C12H18ClNO3/c13-7-10(15)14-6-5-12(8-14)3-1-9(2-4-12)11(16)17/h9H,1-8H2,(H,16,17)
InChIKeyMSGVWYBRMWEZNF-UHFFFAOYSA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid (CID 71649547) is 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)C1CCC2(CC1)CCN(C(=O)CCl)C2.
What is the InChIKey of 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is MSGVWYBRMWEZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c13-7-10(15)14-6-5-12(8-14)3-1-9(2-4-12)11(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid?
2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 259.73 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 71649547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).