(8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile

C10H14N2O2 — CID 15480603

IUPAC(8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile
SMILESN#C[C@]12CCC(=O)N1CCC[C@@H]2CO
InChIInChI=1S/C10H14N2O2/c11-7-10-4-3-9(14)12(10)5-1-2-8(10)6-13/h8,13H,1-6H2/t8-,10+/m1/s1
InChIKeyZHTAQEGEXLFBIW-SCZZXKLOSA-N
MW194.23 g/mol
LogP0.27
Rot. Bonds1

About (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile

(8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile (PubChem CID 15480603) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile.

Molecular Properties

Compound Name(8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile
PubChem CID15480603
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile
SMILESN#C[C@]12CCC(=O)N1CCC[C@@H]2CO
InChIInChI=1S/C10H14N2O2/c11-7-10-4-3-9(14)12(10)5-1-2-8(10)6-13/h8,13H,1-6H2/t8-,10+/m1/s1
InChIKeyZHTAQEGEXLFBIW-SCZZXKLOSA-N
XLogP0.27
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile with MolForge

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Related Compounds

(8S,8aS)-8a-hydroxy-8-methyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101002230
1-(4-hydroxypiperidin-4-yl)pyrrolidin-2-one;hydrochloride
CID 68754203
[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-3-yl]methanol
CID 117019795
(1R,10S,11R,12R)-12-amino-11-propyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
CID 70679862
1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114011856
(1S)-1-(hydroxymethyl)-3-oxocyclohexane-1-carbonitrile
CID 15410919
1,2-dimethyl-5-oxopyrrolidine-2-carbonitrile
CID 54857189
(1,2,2-trimethylpiperidin-3-yl)methanol
CID 117019756
(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
CID 10954089
(11aS)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one
CID 135038985
1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile
CID 177478506
(1R,10S,11R,12S)-12-hydroxy-11-methyl-5-azatricyclo[8.4.0.01,5]tetradecan-6-one
CID 70679860

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile?
The IUPAC name of (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile (CID 15480603) is (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile.
What is the SMILES notation for (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile?
The canonical SMILES for (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile is N#C[C@]12CCC(=O)N1CCC[C@@H]2CO.
What is the InChIKey of (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile?
The InChIKey is ZHTAQEGEXLFBIW-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H14N2O2/c11-7-10-4-3-9(14)12(10)5-1-2-8(10)6-13/h8,13H,1-6H2/t8-,10+/m1/s1.
What are the key properties of (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile?
(8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile has a molecular weight of 194.23 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-(hydroxymethyl)-3-oxo-1,2,5,6,7,8-hexahydroindolizine-8a-carbonitrile is sourced from PubChem (CID 15480603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).