tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate

C21H28FN3O5 — CID 175147407

IUPACtert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc2nc(NCCC3COC3)oc2c1
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(26)24-10-15(9-22)13-28-16-4-5-17-18(8-16)29-19(25-17)23-7-6-14-11-27-12-14/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyWOKQDBJOABXGNZ-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.03
Rot. Bonds9

About tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 175147407) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID175147407
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Nametert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc2nc(NCCC3COC3)oc2c1
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(26)24-10-15(9-22)13-28-16-4-5-17-18(8-16)29-19(25-17)23-7-6-14-11-27-12-14/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyWOKQDBJOABXGNZ-UHFFFAOYSA-N
XLogP4.03
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate (CID 175147407) is tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)COc1ccc2nc(NCCC3COC3)oc2c1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is WOKQDBJOABXGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-21(2,3)30-20(26)24-10-15(9-22)13-28-16-4-5-17-18(8-16)29-19(25-17)23-7-6-14-11-27-12-14/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 421.47 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175147407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).