3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile

C12H19N3O2 — CID 129498331

IUPAC3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C12H19N3O2/c13-4-3-12(16)15-7-5-14(6-8-15)10-11-2-1-9-17-11/h11H,1-3,5-10H2/t11-/m0/s1
InChIKeyPPFYJDGOUJUFRB-NSHDSACASA-N
MW237.30 g/mol
LogP0.22
Rot. Bonds3

About 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile

3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 129498331) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile
PubChem CID129498331
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C12H19N3O2/c13-4-3-12(16)15-7-5-14(6-8-15)10-11-2-1-9-17-11/h11H,1-3,5-10H2/t11-/m0/s1
InChIKeyPPFYJDGOUJUFRB-NSHDSACASA-N
XLogP0.22
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230246
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
CID 60662642
2-methoxy-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 94794263
2-(methylamino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869583
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 51165264
(1-aminocyclohexyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 60937349
2-(cyclopropylmethylamino)-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 60963080
2-amino-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869581
2-(4-fluorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073470
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 67009184

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile (CID 129498331) is 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile is N#CCC(=O)N1CCN(C[C@@H]2CCCO2)CC1.
What is the InChIKey of 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is PPFYJDGOUJUFRB-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O2/c13-4-3-12(16)15-7-5-14(6-8-15)10-11-2-1-9-17-11/h11H,1-3,5-10H2/t11-/m0/s1.
What are the key properties of 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile?
3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 237.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 129498331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).