(3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile

C10H16N2O — CID 170356920

IUPAC(3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile
SMILESN#CC1CCN2C(CC[C@H]2CO)C1
InChIInChI=1S/C10H16N2O/c11-6-8-3-4-12-9(5-8)1-2-10(12)7-13/h8-10,13H,1-5,7H2/t8?,9?,10-/m0/s1
InChIKeyQMUQQYHEEDJWRL-RTBKNWGFSA-N
MW180.25 g/mol
LogP0.75
Rot. Bonds1

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

(3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile (PubChem CID 170356920) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile
PubChem CID170356920
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile
SMILESN#CC1CCN2C(CC[C@H]2CO)C1
InChIInChI=1S/C10H16N2O/c11-6-8-3-4-12-9(5-8)1-2-10(12)7-13/h8-10,13H,1-5,7H2/t8?,9?,10-/m0/s1
InChIKeyQMUQQYHEEDJWRL-RTBKNWGFSA-N
XLogP0.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[3.2.0]heptan-2-ylmethanol
CID 105427328
[(3R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methanol
CID 169000645
[(6S,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]methanol
CID 131114768
[1-(3-aminocyclopentyl)azepan-2-yl]methanol
CID 116640609
[(6R)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methanol;ethane
CID 177330814
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-2-carbonitrile
CID 12577375
[(5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]methanol
CID 11344137
1-hydroxypyrrolidine-3-carbonitrile
CID 123329469
[4-[3-(aminomethyl)cyclopentyl]morpholin-3-yl]methanol
CID 112710385
(8-methyl-1-azabicyclo[3.2.1]octan-2-yl)methanol
CID 69425989
2-[2-(hydroxymethyl)piperidin-1-yl]cycloheptane-1-carbonitrile
CID 61406591
(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 70026794

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile?
The IUPAC name of (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile (CID 170356920) is (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile?
The canonical SMILES for (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile is N#CC1CCN2C(CC[C@H]2CO)C1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile?
The InChIKey is QMUQQYHEEDJWRL-RTBKNWGFSA-N. The full InChI is InChI=1S/C10H16N2O/c11-6-8-3-4-12-9(5-8)1-2-10(12)7-13/h8-10,13H,1-5,7H2/t8?,9?,10-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile?
(3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carbonitrile is sourced from PubChem (CID 170356920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).