4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid

C12H19F3N2O3 — CID 115521293

IUPAC4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-11(9(18)19)4-7-17(8-5-11)10(20)16-6-2-3-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLDBBAHFFFYTFNR-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.23
Rot. Bonds4

About 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid

4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 115521293) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID115521293
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-11(9(18)19)4-7-17(8-5-11)10(20)16-6-2-3-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLDBBAHFFFYTFNR-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid (CID 115521293) is 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is LDBBAHFFFYTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-11(9(18)19)4-7-17(8-5-11)10(20)16-6-2-3-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid?
4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 115521293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).