(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C16H25N3O — CID 94825235

IUPAC(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)C[C@H]2C=CCC2)CC1
InChIInChI=1S/C16H25N3O/c1-13(2)15(12-17)18-7-9-19(10-8-18)16(20)11-14-5-3-4-6-14/h3,5,13-15H,4,6-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyACXCQXAYHYXHOK-GJZGRUSLSA-N
MW275.40 g/mol
LogP2.04
Rot. Bonds4

About (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 94825235) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID94825235
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)C[C@H]2C=CCC2)CC1
InChIInChI=1S/C16H25N3O/c1-13(2)15(12-17)18-7-9-19(10-8-18)16(20)11-14-5-3-4-6-14/h3,5,13-15H,4,6-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyACXCQXAYHYXHOK-GJZGRUSLSA-N
XLogP2.04
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-cyclopent-2-en-1-yl]-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]ethanone
CID 95325711
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95341116
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 95218372
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 99705972
(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97123258
2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 84595573
(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 100903636
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(fluoromethyl)piperidin-1-yl]ethanone
CID 129348527
2-cyclopent-2-en-1-yl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63248758
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75515586
1-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9155292
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9426519

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 94825235) is (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)[C@H](C#N)N1CCN(C(=O)C[C@H]2C=CCC2)CC1.
What is the InChIKey of (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is ACXCQXAYHYXHOK-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(2)15(12-17)18-7-9-19(10-8-18)16(20)11-14-5-3-4-6-14/h3,5,13-15H,4,6-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 275.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 94825235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).