1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate

C13H18F3NO5 — CID 170408480

IUPAC1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1C[C@@H](C(F)(F)F)CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H18F3NO5/c1-12(2,3)22-11(20)17-6-7(13(14,15)16)5-8(9(17)18)10(19)21-4/h7-8H,5-6H2,1-4H3/t7-,8?/m1/s1
InChIKeySMMYOOZSIOVILB-GVHYBUMESA-N
MW325.28 g/mol
LogP2.12
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate (PubChem CID 170408480) has the molecular formula C13H18F3NO5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
PubChem CID170408480
Molecular FormulaC13H18F3NO5
Molecular Weight325.28 g/mol
Exact Mass325.11
IUPAC Name1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1C[C@@H](C(F)(F)F)CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H18F3NO5/c1-12(2,3)22-11(20)17-6-7(13(14,15)16)5-8(9(17)18)10(19)21-4/h7-8H,5-6H2,1-4H3/t7-,8?/m1/s1
InChIKeySMMYOOZSIOVILB-GVHYBUMESA-N
XLogP2.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate (CID 170408480) is 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate is COC(=O)C1C[C@@H](C(F)(F)F)CN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
The InChIKey is SMMYOOZSIOVILB-GVHYBUMESA-N. The full InChI is InChI=1S/C13H18F3NO5/c1-12(2,3)22-11(20)17-6-7(13(14,15)16)5-8(9(17)18)10(19)21-4/h7-8H,5-6H2,1-4H3/t7-,8?/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate has a molecular weight of 325.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 170408480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).