4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid

C12H19F3N2O5 — CID 126511754

IUPAC4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid
SMILESCOCCOC(=O)N(CC(F)(F)F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O5/c1-21-6-7-22-11(20)17(8-12(13,14)15)9-2-4-16(5-3-9)10(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyAKBFCNLZYCRARH-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.78
Rot. Bonds5

About 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid

4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid (PubChem CID 126511754) has the molecular formula C12H19F3N2O5 and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid
PubChem CID126511754
Molecular FormulaC12H19F3N2O5
Molecular Weight328.29 g/mol
Exact Mass328.12
IUPAC Name4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid
SMILESCOCCOC(=O)N(CC(F)(F)F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O5/c1-21-6-7-22-11(20)17(8-12(13,14)15)9-2-4-16(5-3-9)10(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyAKBFCNLZYCRARH-UHFFFAOYSA-N
XLogP1.78
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.78
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-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid (CID 126511754) is 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid is COCCOC(=O)N(CC(F)(F)F)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid?
The InChIKey is AKBFCNLZYCRARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O5/c1-21-6-7-22-11(20)17(8-12(13,14)15)9-2-4-16(5-3-9)10(18)19/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid?
4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid has a molecular weight of 328.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethoxycarbonyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 126511754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).