2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride

C13H22Cl2N2O4 — CID 21153491

IUPAC2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride
SMILESCN(C)CCOC(=O)N1CC2(CCCCC2Cl)OC1=O.Cl
InChIInChI=1S/C13H21ClN2O4.ClH/c1-15(2)7-8-19-11(17)16-9-13(20-12(16)18)6-4-3-5-10(13)14;/h10H,3-9H2,1-2H3;1H
InChIKeyKXYPIGVMDCHNHC-UHFFFAOYSA-N
MW341.24 g/mol
LogP2.48
Rot. Bonds3

About 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride

2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride (PubChem CID 21153491) has the molecular formula C13H22Cl2N2O4 and a molecular weight of 341.24 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride
PubChem CID21153491
Molecular FormulaC13H22Cl2N2O4
Molecular Weight341.24 g/mol
Exact Mass340.10
IUPAC Name2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride
SMILESCN(C)CCOC(=O)N1CC2(CCCCC2Cl)OC1=O.Cl
InChIInChI=1S/C13H21ClN2O4.ClH/c1-15(2)7-8-19-11(17)16-9-13(20-12(16)18)6-4-3-5-10(13)14;/h10H,3-9H2,1-2H3;1H
InChIKeyKXYPIGVMDCHNHC-UHFFFAOYSA-N
XLogP2.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride (CID 21153491) is 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride is CN(C)CCOC(=O)N1CC2(CCCCC2Cl)OC1=O.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride?
The InChIKey is KXYPIGVMDCHNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4.ClH/c1-15(2)7-8-19-11(17)16-9-13(20-12(16)18)6-4-3-5-10(13)14;/h10H,3-9H2,1-2H3;1H.
What are the key properties of 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride?
2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride has a molecular weight of 341.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 6-chloro-2-oxo-1-oxa-3-azaspiro[4.5]decane-3-carboxylate;hydrochloride is sourced from PubChem (CID 21153491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).