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

C12H18N2O3 — CID 7013751

IUPAC3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile
SMILESC[C@@]1(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/t11-/m0/s1
InChIKeyNZNMCQWMFRUZGJ-NSHDSACASA-N
MW238.29 g/mol
LogP1.76
Rot. Bonds2

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

3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile (PubChem CID 7013751) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile
PubChem CID7013751
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile
SMILESC[C@@]1(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/t11-/m0/s1
InChIKeyNZNMCQWMFRUZGJ-NSHDSACASA-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-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile?
The IUPAC name of 3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile (CID 7013751) is 3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile?
The canonical SMILES for 3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile is C[C@@]1(O)N(CCC#N)C(=O)OC12CCCCC2.
What is the InChIKey of 3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile?
The InChIKey is NZNMCQWMFRUZGJ-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of 3-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile?
3-[(4S)-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-[(4S)-4-hydroxy-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]propanenitrile is sourced from PubChem (CID 7013751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).