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

C21H28FN3O5 — CID 175144110

IUPACtert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc2nc(NCCC3CCO3)oc2c1
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(26)24-12-14(11-22)13-28-16-4-5-17-18(10-16)29-19(25-17)23-8-6-15-7-9-27-15/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMGZGWVWYLUKEHR-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.18
Rot. Bonds9

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

tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 175144110) 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-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
PubChem CID175144110
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Nametert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc2nc(NCCC3CCO3)oc2c1
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(26)24-12-14(11-22)13-28-16-4-5-17-18(10-16)29-19(25-17)23-8-6-15-7-9-27-15/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMGZGWVWYLUKEHR-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-3-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 175147407
tert-butyl N-[(E)-2-[[2-(2,2-dimethylpropylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 156778613
tert-butyl N-[2-[[2-(tert-butylamino)-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 175141804
tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 166884364
[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 146454282
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492877
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 175143085
tert-butyl N-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 146492892
tert-butyl N-[(E)-3-fluoro-2-[(2-pyridin-4-ylquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate
CID 175852388
tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 146493254
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 146453911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-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-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate (CID 175144110) is tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-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-2-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-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)COc1ccc2nc(NCCC3CCO3)oc2c1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is MGZGWVWYLUKEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-21(2,3)30-20(26)24-12-14(11-22)13-28-16-4-5-17-18(10-16)29-19(25-17)23-8-6-15-7-9-27-15/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 421.47 g/mol, XLogP of 4.18, 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-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175144110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).