9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H21ClN2O2 — CID 13061735

IUPAC9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(CCc3ccc(Cl)cc3)CC2)CN1
InChIInChI=1S/C16H21ClN2O2/c17-14-3-1-13(2-4-14)5-8-19-9-6-16(7-10-19)12-18-15(20)11-21-16/h1-4H,5-12H2,(H,18,20)
InChIKeyKQBGWZAITOOOLG-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.86
Rot. Bonds3

About 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 13061735) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID13061735
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(CCc3ccc(Cl)cc3)CC2)CN1
InChIInChI=1S/C16H21ClN2O2/c17-14-3-1-13(2-4-14)5-8-19-9-6-16(7-10-19)12-18-15(20)11-21-16/h1-4H,5-12H2,(H,18,20)
InChIKeyKQBGWZAITOOOLG-UHFFFAOYSA-N
XLogP1.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 13061735) is 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(CCc3ccc(Cl)cc3)CC2)CN1.
What is the InChIKey of 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KQBGWZAITOOOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-14-3-1-13(2-4-14)5-8-19-9-6-16(7-10-19)12-18-15(20)11-21-16/h1-4H,5-12H2,(H,18,20).
What are the key properties of 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 308.81 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-chlorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 13061735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).