4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid

C10H14N2O4 — CID 118238467

IUPAC4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid
SMILESCOC(=O)CC1(C#N)CCN(C(=O)O)CC1
InChIInChI=1S/C10H14N2O4/c1-16-8(13)6-10(7-11)2-4-12(5-3-10)9(14)15/h2-6H2,1H3,(H,14,15)
InChIKeyASBLLBQKOHJKTP-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.83
Rot. Bonds2

About 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid

4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid (PubChem CID 118238467) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid
PubChem CID118238467
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid
SMILESCOC(=O)CC1(C#N)CCN(C(=O)O)CC1
InChIInChI=1S/C10H14N2O4/c1-16-8(13)6-10(7-11)2-4-12(5-3-10)9(14)15/h2-6H2,1H3,(H,14,15)
InChIKeyASBLLBQKOHJKTP-UHFFFAOYSA-N
XLogP0.83
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid (CID 118238467) is 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid is COC(=O)CC1(C#N)CCN(C(=O)O)CC1.
What is the InChIKey of 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The InChIKey is ASBLLBQKOHJKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-16-8(13)6-10(7-11)2-4-12(5-3-10)9(14)15/h2-6H2,1H3,(H,14,15).
What are the key properties of 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid?
4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 118238467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).