tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate

C17H26F3N3O4 — CID 55868499

IUPACtert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H26F3N3O4/c1-16(2,3)27-15(26)21-12-4-6-22(7-5-12)14(25)11-8-13(24)23(9-11)10-17(18,19)20/h11-12H,4-10H2,1-3H3,(H,21,26)
InChIKeyHAGSSGUSIJZUDJ-UHFFFAOYSA-N
MW393.41 g/mol
LogP1.91
Rot. Bonds3

About tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate (PubChem CID 55868499) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
PubChem CID55868499
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Nametert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C17H26F3N3O4/c1-16(2,3)27-15(26)21-12-4-6-22(7-5-12)14(25)11-8-13(24)23(9-11)10-17(18,19)20/h11-12H,4-10H2,1-3H3,(H,21,26)
InChIKeyHAGSSGUSIJZUDJ-UHFFFAOYSA-N
XLogP1.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate (CID 55868499) is tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is HAGSSGUSIJZUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O4/c1-16(2,3)27-15(26)21-12-4-6-22(7-5-12)14(25)11-8-13(24)23(9-11)10-17(18,19)20/h11-12H,4-10H2,1-3H3,(H,21,26).
What are the key properties of tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 393.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55868499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).