(3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid

C13H19F3N2O4 — CID 126563245

IUPAC(3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O4/c1-3-17(4-2)10(19)8-5-9(11(20)21)7-18(6-8)12(22)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,20,21)/t8-,9+/m1/s1
InChIKeyVPGIKEMTWUANEU-BDAKNGLRSA-N
MW324.30 g/mol
LogP0.97
Rot. Bonds4

About (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid

(3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid (PubChem CID 126563245) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
PubChem CID126563245
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name(3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O4/c1-3-17(4-2)10(19)8-5-9(11(20)21)7-18(6-8)12(22)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,20,21)/t8-,9+/m1/s1
InChIKeyVPGIKEMTWUANEU-BDAKNGLRSA-N
XLogP0.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid (CID 126563245) is (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid is CCN(CC)C(=O)[C@@H]1C[C@H](C(=O)O)CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid?
The InChIKey is VPGIKEMTWUANEU-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c1-3-17(4-2)10(19)8-5-9(11(20)21)7-18(6-8)12(22)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,20,21)/t8-,9+/m1/s1.
What are the key properties of (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid?
(3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 126563245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).