4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid

C15H24N2O4 — CID 66660965

IUPAC4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid
SMILESCC(C)CC1(CC(=O)OCCC#N)CCN(C(=O)O)CC1
InChIInChI=1S/C15H24N2O4/c1-12(2)10-15(11-13(18)21-9-3-6-16)4-7-17(8-5-15)14(19)20/h12H,3-5,7-11H2,1-2H3,(H,19,20)
InChIKeyIYCCNIKOIPZOAX-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.64
Rot. Bonds6

About 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid

4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid (PubChem CID 66660965) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid
PubChem CID66660965
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid
SMILESCC(C)CC1(CC(=O)OCCC#N)CCN(C(=O)O)CC1
InChIInChI=1S/C15H24N2O4/c1-12(2)10-15(11-13(18)21-9-3-6-16)4-7-17(8-5-15)14(19)20/h12H,3-5,7-11H2,1-2H3,(H,19,20)
InChIKeyIYCCNIKOIPZOAX-UHFFFAOYSA-N
XLogP2.64
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid (CID 66660965) is 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid is CC(C)CC1(CC(=O)OCCC#N)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid?
The InChIKey is IYCCNIKOIPZOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-12(2)10-15(11-13(18)21-9-3-6-16)4-7-17(8-5-15)14(19)20/h12H,3-5,7-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid?
4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoethoxy)-2-oxoethyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66660965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).