(Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C14H22N2O2 — CID 146225288

IUPAC(Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(/C#N)C(=O)N1CCCC[C@@H]1CO
InChIInChI=1S/C14H22N2O2/c1-14(2,3)8-11(9-15)13(18)16-7-5-4-6-12(16)10-17/h8,12,17H,4-7,10H2,1-3H3/b11-8-/t12-/m1/s1
InChIKeyDPMRARDSEPMQMK-NXIHDVOMSA-N
MW250.34 g/mol
LogP1.86
Rot. Bonds2

About (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 146225288) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID146225288
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(/C#N)C(=O)N1CCCC[C@@H]1CO
InChIInChI=1S/C14H22N2O2/c1-14(2,3)8-11(9-15)13(18)16-7-5-4-6-12(16)10-17/h8,12,17H,4-7,10H2,1-3H3/b11-8-/t12-/m1/s1
InChIKeyDPMRARDSEPMQMK-NXIHDVOMSA-N
XLogP1.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 146225288) is (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C(/C#N)C(=O)N1CCCC[C@@H]1CO.
What is the InChIKey of (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is DPMRARDSEPMQMK-NXIHDVOMSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)8-11(9-15)13(18)16-7-5-4-6-12(16)10-17/h8,12,17H,4-7,10H2,1-3H3/b11-8-/t12-/m1/s1.
What are the key properties of (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
(Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 250.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 146225288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).