1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid

C12H19F3N2O3 — CID 63124613

IUPAC1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-3-16(8-12(13,14)15)10(20)17-6-4-11(2,5-7-17)9(18)19/h3-8H2,1-2H3,(H,18,19)
InChIKeyJBJALHWJOKWPGX-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.18
Rot. Bonds3

About 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid

1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 63124613) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID63124613
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-3-16(8-12(13,14)15)10(20)17-6-4-11(2,5-7-17)9(18)19/h3-8H2,1-2H3,(H,18,19)
InChIKeyJBJALHWJOKWPGX-UHFFFAOYSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid (CID 63124613) is 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid is CCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is JBJALHWJOKWPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-16(8-12(13,14)15)10(20)17-6-4-11(2,5-7-17)9(18)19/h3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid?
1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63124613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).