tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate

C21H28F3N3O5 — CID 86664536

IUPACtert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(OC(F)(F)F)cc32)CC1
InChIInChI=1S/C21H28F3N3O5/c1-20(2,3)32-19(29)25-14-6-8-26(9-7-14)10-11-27-16-12-15(31-21(22,23)24)4-5-17(16)30-13-18(27)28/h4-5,12,14H,6-11,13H2,1-3H3,(H,25,29)
InChIKeyLSPCCLBSYNHYGM-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate (PubChem CID 86664536) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate
PubChem CID86664536
Molecular FormulaC21H28F3N3O5
Molecular Weight459.47 g/mol
Exact Mass459.20
IUPAC Nametert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(OC(F)(F)F)cc32)CC1
InChIInChI=1S/C21H28F3N3O5/c1-20(2,3)32-19(29)25-14-6-8-26(9-7-14)10-11-27-16-12-15(31-21(22,23)24)4-5-17(16)30-13-18(27)28/h4-5,12,14H,6-11,13H2,1-3H3,(H,25,29)
InChIKeyLSPCCLBSYNHYGM-UHFFFAOYSA-N
XLogP3.30
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate (CID 86664536) is tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCN2C(=O)COc3ccc(OC(F)(F)F)cc32)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate?
The InChIKey is LSPCCLBSYNHYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O5/c1-20(2,3)32-19(29)25-14-6-8-26(9-7-14)10-11-27-16-12-15(31-21(22,23)24)4-5-17(16)30-13-18(27)28/h4-5,12,14H,6-11,13H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 459.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86664536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).