tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

C26H31FN4O5 — CID 175143085

IUPACtert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCNC(=O)CN(Cc1ccccc1)c1nc2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2o1
InChIInChI=1S/C26H31FN4O5/c1-26(2,3)36-25(33)29-14-19(13-27)17-34-20-10-11-21-22(12-20)35-24(30-21)31(16-23(32)28-4)15-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyWZUYGJVRIBLAAM-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.34
Rot. Bonds10

About tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 175143085) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID175143085
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Nametert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCNC(=O)CN(Cc1ccccc1)c1nc2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2o1
InChIInChI=1S/C26H31FN4O5/c1-26(2,3)36-25(33)29-14-19(13-27)17-34-20-10-11-21-22(12-20)35-24(30-21)31(16-23(32)28-4)15-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyWZUYGJVRIBLAAM-UHFFFAOYSA-N
XLogP4.34
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate with MolForge

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Related Compounds

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
N-benzyl-6-[(2E)-2-(fluoromethylidene)butoxy]-N-methyl-1,3-benzoxazol-2-amine
CID 163444149
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-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 166884364
tert-butyl N-[3-fluoro-2-[[2-[2-(oxetan-2-yl)ethylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 175144110
tert-butyl N-[(E)-2-[[2-(benzenesulfonamido)quinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492899
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492877
tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 146493254
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
[(Z)-2-[[2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 146454282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 175143085) is tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is CNC(=O)CN(Cc1ccccc1)c1nc2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2o1.
What is the InChIKey of tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is WZUYGJVRIBLAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-26(2,3)36-25(33)29-14-19(13-27)17-34-20-10-11-21-22(12-20)35-24(30-21)31(16-23(32)28-4)15-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 498.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]-1,3-benzoxazol-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 175143085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).