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

C16H19F3N2O4 — CID 122530215

IUPAC(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O4/c1-15(14(23)24)8-7-12(9-21(15)13(22)16(17,18)19)20-25-10-11-5-3-2-4-6-11/h2-6,12,20H,7-10H2,1H3,(H,23,24)/t12-,15+/m1/s1
InChIKeyBAHDHWKTWCHOBC-DOMZBBRYSA-N
MW360.33 g/mol
LogP2.10
Rot. Bonds5

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

(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid (PubChem CID 122530215) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is (2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
PubChem CID122530215
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O4/c1-15(14(23)24)8-7-12(9-21(15)13(22)16(17,18)19)20-25-10-11-5-3-2-4-6-11/h2-6,12,20H,7-10H2,1H3,(H,23,24)/t12-,15+/m1/s1
InChIKeyBAHDHWKTWCHOBC-DOMZBBRYSA-N
XLogP2.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.10
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)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid (CID 122530215) is (2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid is C[C@@]1(C(=O)O)CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F.
What is the InChIKey of (2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
The InChIKey is BAHDHWKTWCHOBC-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-15(14(23)24)8-7-12(9-21(15)13(22)16(17,18)19)20-25-10-11-5-3-2-4-6-11/h2-6,12,20H,7-10H2,1H3,(H,23,24)/t12-,15+/m1/s1.
What are the key properties of (2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid?
(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122530215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).