tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate

C14H23F3N2O4 — CID 134195570

IUPACtert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCON(C)C(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23F3N2O4/c1-13(2,3)23-12(21)19-7-9(11(20)18(4)22-5)6-10(8-19)14(15,16)17/h9-10H,6-8H2,1-5H3
InChIKeyKSWJCFROCBUHEU-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 134195570) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID134195570
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Nametert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCON(C)C(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23F3N2O4/c1-13(2,3)23-12(21)19-7-9(11(20)18(4)22-5)6-10(8-19)14(15,16)17/h9-10H,6-8H2,1-5H3
InChIKeyKSWJCFROCBUHEU-UHFFFAOYSA-N
XLogP2.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate (CID 134195570) is tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate is CON(C)C(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is KSWJCFROCBUHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-13(2,3)23-12(21)19-7-9(11(20)18(4)22-5)6-10(8-19)14(15,16)17/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 134195570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).