1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile

C13H25N2O2P — CID 146602192

IUPAC1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile
SMILESCCP(=O)(OCC(C)(C)C)N1CCC(C#N)CC1
InChIInChI=1S/C13H25N2O2P/c1-5-18(16,17-11-13(2,3)4)15-8-6-12(10-14)7-9-15/h12H,5-9,11H2,1-4H3
InChIKeyXMZTVWSNFDZOMK-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.50
Rot. Bonds4

About 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile

1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile (PubChem CID 146602192) has the molecular formula C13H25N2O2P and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile
PubChem CID146602192
Molecular FormulaC13H25N2O2P
Molecular Weight272.33 g/mol
Exact Mass272.17
IUPAC Name1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile
SMILESCCP(=O)(OCC(C)(C)C)N1CCC(C#N)CC1
InChIInChI=1S/C13H25N2O2P/c1-5-18(16,17-11-13(2,3)4)15-8-6-12(10-14)7-9-15/h12H,5-9,11H2,1-4H3
InChIKeyXMZTVWSNFDZOMK-UHFFFAOYSA-N
XLogP3.50
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile (CID 146602192) is 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile is CCP(=O)(OCC(C)(C)C)N1CCC(C#N)CC1.
What is the InChIKey of 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile?
The InChIKey is XMZTVWSNFDZOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2O2P/c1-5-18(16,17-11-13(2,3)4)15-8-6-12(10-14)7-9-15/h12H,5-9,11H2,1-4H3.
What are the key properties of 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile?
1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethylpropoxy(ethyl)phosphoryl]piperidine-4-carbonitrile is sourced from PubChem (CID 146602192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).