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

C15H17F3N2O4 — CID 87217278

IUPAC(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)14(23)20-8-11(6-7-12(20)13(21)22)19-24-9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H,21,22)/t11-,12+/m1/s1
InChIKeyDLJSNRYAECTNPK-NEPJUHHUSA-N
MW346.31 g/mol
LogP1.71
Rot. Bonds5

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

(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid (PubChem CID 87217278) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
PubChem CID87217278
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)14(23)20-8-11(6-7-12(20)13(21)22)19-24-9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H,21,22)/t11-,12+/m1/s1
InChIKeyDLJSNRYAECTNPK-NEPJUHHUSA-N
XLogP1.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid (CID 87217278) is (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F.
What is the InChIKey of (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The InChIKey is DLJSNRYAECTNPK-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c16-15(17,18)14(23)20-8-11(6-7-12(20)13(21)22)19-24-9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid has a molecular weight of 346.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 87217278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).