tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate

C14H19F3N2O3 — CID 59225407

IUPACtert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C14H19F3N2O3/c1-13(2,3)22-12(21)18-7-5-9-19-8-4-6-10(11(19)20)14(15,16)17/h4,6,8H,5,7,9H2,1-3H3,(H,18,21)
InChIKeyPYLJLRPCESBYCK-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate

tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate (PubChem CID 59225407) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate
PubChem CID59225407
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Nametert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C14H19F3N2O3/c1-13(2,3)22-12(21)18-7-5-9-19-8-4-6-10(11(19)20)14(15,16)17/h4,6,8H,5,7,9H2,1-3H3,(H,18,21)
InChIKeyPYLJLRPCESBYCK-UHFFFAOYSA-N
XLogP2.78
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate (CID 59225407) is tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate?
The InChIKey is PYLJLRPCESBYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-13(2,3)22-12(21)18-7-5-9-19-8-4-6-10(11(19)20)14(15,16)17/h4,6,8H,5,7,9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate?
tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate has a molecular weight of 320.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propyl]carbamate is sourced from PubChem (CID 59225407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).