[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile

C17H29N3O4 — CID 158298430

IUPAC[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile
SMILESCCC(O)CC#N.CC[C@@H](CC#N)OC(C)=O.CC[C@@H](O)CC#N
InChIInChI=1S/C7H11NO2.2C5H9NO/c1-3-7(4-5-8)10-6(2)9;2*1-2-5(7)3-4-6/h7H,3-4H2,1-2H3;2*5,7H,2-3H2,1H3/t7-;5-;/m01./s1
InChIKeyGMEWFGMTXGYIPQ-WHXIDUSXSA-N
MW339.44 g/mol
LogP2.58
Rot. Bonds7

About [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile

[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile (PubChem CID 158298430) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile.

Molecular Properties

Compound Name[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile
PubChem CID158298430
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile
SMILESCCC(O)CC#N.CC[C@@H](CC#N)OC(C)=O.CC[C@@H](O)CC#N
InChIInChI=1S/C7H11NO2.2C5H9NO/c1-3-7(4-5-8)10-6(2)9;2*1-2-5(7)3-4-6/h7H,3-4H2,1-2H3;2*5,7H,2-3H2,1H3/t7-;5-;/m01./s1
InChIKeyGMEWFGMTXGYIPQ-WHXIDUSXSA-N
XLogP2.58
TPSA138.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile?
The IUPAC name of [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile (CID 158298430) is [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile.
What is the SMILES notation for [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile?
The canonical SMILES for [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile is CCC(O)CC#N.CC[C@@H](CC#N)OC(C)=O.CC[C@@H](O)CC#N.
What is the InChIKey of [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile?
The InChIKey is GMEWFGMTXGYIPQ-WHXIDUSXSA-N. The full InChI is InChI=1S/C7H11NO2.2C5H9NO/c1-3-7(4-5-8)10-6(2)9;2*1-2-5(7)3-4-6/h7H,3-4H2,1-2H3;2*5,7H,2-3H2,1H3/t7-;5-;/m01./s1.
What are the key properties of [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile?
[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile has a molecular weight of 339.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile is sourced from PubChem (CID 158298430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).