3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

C13H16ClNO2 — CID 82024492

IUPAC3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClc1ccc(C2COC3(CCNCC3)O2)cc1
InChIInChI=1S/C13H16ClNO2/c14-11-3-1-10(2-4-11)12-9-16-13(17-12)5-7-15-8-6-13/h1-4,12,15H,5-9H2
InChIKeyCQPBXWKEGIEDQK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.51
Rot. Bonds1

About 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 82024492) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID82024492
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClc1ccc(C2COC3(CCNCC3)O2)cc1
InChIInChI=1S/C13H16ClNO2/c14-11-3-1-10(2-4-11)12-9-16-13(17-12)5-7-15-8-6-13/h1-4,12,15H,5-9H2
InChIKeyCQPBXWKEGIEDQK-UHFFFAOYSA-N
XLogP2.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 82024492) is 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is Clc1ccc(C2COC3(CCNCC3)O2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is CQPBXWKEGIEDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-11-3-1-10(2-4-11)12-9-16-13(17-12)5-7-15-8-6-13/h1-4,12,15H,5-9H2.
What are the key properties of 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 253.73 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 82024492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).