3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile

C12H18N2O3 — CID 5243626

IUPAC3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile
SMILESCC1(O)N(CCC#N)C(=O)OC12CCCCC2
InChIInChI=1S/C12H18N2O3/c1-11(16)12(6-3-2-4-7-12)17-10(15)14(11)9-5-8-13/h16H,2-7,9H2,1H3
InChIKeyNZNMCQWMFRUZGJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.76
Rot. Bonds2

About 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile

3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile (PubChem CID 5243626) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile
PubChem CID5243626
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile
SMILESCC1(O)N(CCC#N)C(=O)OC12CCCCC2
InChIInChI=1S/C12H18N2O3/c1-11(16)12(6-3-2-4-7-12)17-10(15)14(11)9-5-8-13/h16H,2-7,9H2,1H3
InChIKeyNZNMCQWMFRUZGJ-UHFFFAOYSA-N
XLogP1.76
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile?
The IUPAC name of 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile (CID 5243626) is 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile.
What is the SMILES notation for 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile?
The canonical SMILES for 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile is CC1(O)N(CCC#N)C(=O)OC12CCCCC2.
What is the InChIKey of 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile?
The InChIKey is NZNMCQWMFRUZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-11(16)12(6-3-2-4-7-12)17-10(15)14(11)9-5-8-13/h16H,2-7,9H2,1H3.
What are the key properties of 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile?
3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile has a molecular weight of 238.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)propanenitrile is sourced from PubChem (CID 5243626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).