4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid

C10H12F3N3O3 — CID 174223469

IUPAC4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
SMILESCN(C(=O)C(F)(F)F)C1(C#N)CCN(C(=O)O)CC1
InChIInChI=1S/C10H12F3N3O3/c1-15(7(17)10(11,12)13)9(6-14)2-4-16(5-3-9)8(18)19/h2-5H2,1H3,(H,18,19)
InChIKeyDRSIYKQENNKTDI-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.04
Rot. Bonds1

About 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid

4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid (PubChem CID 174223469) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
PubChem CID174223469
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
SMILESCN(C(=O)C(F)(F)F)C1(C#N)CCN(C(=O)O)CC1
InChIInChI=1S/C10H12F3N3O3/c1-15(7(17)10(11,12)13)9(6-14)2-4-16(5-3-9)8(18)19/h2-5H2,1H3,(H,18,19)
InChIKeyDRSIYKQENNKTDI-UHFFFAOYSA-N
XLogP1.04
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid (CID 174223469) is 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid is CN(C(=O)C(F)(F)F)C1(C#N)CCN(C(=O)O)CC1.
What is the InChIKey of 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The InChIKey is DRSIYKQENNKTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-15(7(17)10(11,12)13)9(6-14)2-4-16(5-3-9)8(18)19/h2-5H2,1H3,(H,18,19).
What are the key properties of 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid has a molecular weight of 279.22 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 174223469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).