tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate

C13H21F3N2O3 — CID 47003393

IUPACtert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)17-9-4-6-18(7-5-9)10(19)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,20)
InChIKeyWWQJUODPUOCRIB-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate (PubChem CID 47003393) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate
PubChem CID47003393
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nametert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)17-9-4-6-18(7-5-9)10(19)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,20)
InChIKeyWWQJUODPUOCRIB-UHFFFAOYSA-N
XLogP2.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate (CID 47003393) is tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate?
The InChIKey is WWQJUODPUOCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-12(2,3)21-11(20)17-9-4-6-18(7-5-9)10(19)8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate has a molecular weight of 310.32 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 47003393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).