(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile

C11H17N3O — CID 167020513

IUPAC(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile
SMILESC=CC(=O)N1CCN(C(C)C)C[C@@H]1C#N
InChIInChI=1S/C11H17N3O/c1-4-11(15)14-6-5-13(9(2)3)8-10(14)7-12/h4,9-10H,1,5-6,8H2,2-3H3/t10-/m0/s1
InChIKeyVDFXTGSUJVXINP-JTQLQIEISA-N
MW207.28 g/mol
LogP0.62
Rot. Bonds2

About (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile

(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile (PubChem CID 167020513) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile
PubChem CID167020513
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile
SMILESC=CC(=O)N1CCN(C(C)C)C[C@@H]1C#N
InChIInChI=1S/C11H17N3O/c1-4-11(15)14-6-5-13(9(2)3)8-10(14)7-12/h4,9-10H,1,5-6,8H2,2-3H3/t10-/m0/s1
InChIKeyVDFXTGSUJVXINP-JTQLQIEISA-N
XLogP0.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide
CID 135165339
1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 154591417
trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
CID 58870905
1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 176827739
1-[4-(1-methoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139338104
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 80504839
4-propan-2-yl-1-prop-1-en-2-ylpiperazine-2-carboxamide
CID 142388351
1-(2-propan-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 14549802
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
1-[4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 146395138
4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile
CID 168983261
2-hydroxy-2-methyl-1-[(2R)-2-methyl-4-propan-2-ylpiperazin-1-yl]propan-1-one
CID 134380044

Frequently Asked Questions

What is the IUPAC name of (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile?
The IUPAC name of (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile (CID 167020513) is (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile.
What is the SMILES notation for (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile?
The canonical SMILES for (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile is C=CC(=O)N1CCN(C(C)C)C[C@@H]1C#N.
What is the InChIKey of (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile?
The InChIKey is VDFXTGSUJVXINP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3O/c1-4-11(15)14-6-5-13(9(2)3)8-10(14)7-12/h4,9-10H,1,5-6,8H2,2-3H3/t10-/m0/s1.
What are the key properties of (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile?
(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile is sourced from PubChem (CID 167020513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).