methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate

C12H19F3N2O3 — CID 83992314

IUPACmethyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCCC(=O)N1CC(NCC(F)(F)F)CC(C(=O)OC)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-10(18)17-5-8(11(19)20-2)4-9(6-17)16-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyMUDCIFRQEDBHNP-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.94
Rot. Bonds4

About methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate

methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (PubChem CID 83992314) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
PubChem CID83992314
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Namemethyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCCC(=O)N1CC(NCC(F)(F)F)CC(C(=O)OC)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-10(18)17-5-8(11(19)20-2)4-9(6-17)16-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyMUDCIFRQEDBHNP-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (CID 83992314) is methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is CCC(=O)N1CC(NCC(F)(F)F)CC(C(=O)OC)C1.
What is the InChIKey of methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The InChIKey is MUDCIFRQEDBHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-10(18)17-5-8(11(19)20-2)4-9(6-17)16-7-12(13,14)15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propanoyl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is sourced from PubChem (CID 83992314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).