3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile

C10H16N2O2 — CID 129494785

IUPAC3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H](O)[C@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C10H16N2O2/c1-8(13)9-3-2-6-12(7-9)10(14)4-5-11/h8-9,13H,2-4,6-7H2,1H3/t8-,9-/m0/s1
InChIKeyDROUZLRKGWCODB-IUCAKERBSA-N
MW196.25 g/mol
LogP0.52
Rot. Bonds2

About 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile

3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 129494785) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID129494785
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H](O)[C@H]1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C10H16N2O2/c1-8(13)9-3-2-6-12(7-9)10(14)4-5-11/h8-9,13H,2-4,6-7H2,1H3/t8-,9-/m0/s1
InChIKeyDROUZLRKGWCODB-IUCAKERBSA-N
XLogP0.52
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[(3R)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]ethanone
CID 129497014
1-[(3R)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 129496090
1-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 129496088
3-amino-1-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129497497
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetonitrile
CID 112627210
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
ethane;1-(3-propan-2-ylpiperidin-1-yl)propan-1-one
CID 144584534
2-[3-(1-hydroxyethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
CID 102553532
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
1-(2-cyanoacetyl)-N-methylpyrrolidine-3-carboxamide
CID 130957847
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile (CID 129494785) is 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile is C[C@H](O)[C@H]1CCCN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is DROUZLRKGWCODB-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8(13)9-3-2-6-12(7-9)10(14)4-5-11/h8-9,13H,2-4,6-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 196.25 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129494785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).