methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate

C21H22N2O5 — CID 138491589

IUPACmethyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ocnc2c1
InChIInChI=1S/C21H22N2O5/c1-21(2,3)28-20(25)22-11-13-6-5-7-14(8-13)16-9-15(19(24)26-4)10-17-18(16)27-12-23-17/h5-10,12H,11H2,1-4H3,(H,22,25)
InChIKeyCHSLONQCZTZPJC-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.31
Rot. Bonds4

About methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate

methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 138491589) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate
PubChem CID138491589
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ocnc2c1
InChIInChI=1S/C21H22N2O5/c1-21(2,3)28-20(25)22-11-13-6-5-7-14(8-13)16-9-15(19(24)26-4)10-17-18(16)27-12-23-17/h5-10,12H,11H2,1-4H3,(H,22,25)
InChIKeyCHSLONQCZTZPJC-UHFFFAOYSA-N
XLogP4.31
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
CID 153350458
methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate
CID 153279614
tert-butyl N-[[3-[5-(2-hydroxyethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 139560205
tert-butyl N-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methyl]carbamate
CID 170714712
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate
CID 139576507
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
tert-butyl N-[[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)phenyl]methyl]carbamate
CID 164563751
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate (CID 138491589) is methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ocnc2c1.
What is the InChIKey of methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is CHSLONQCZTZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-21(2,3)28-20(25)22-11-13-6-5-7-14(8-13)16-9-15(19(24)26-4)10-17-18(16)27-12-23-17/h5-10,12H,11H2,1-4H3,(H,22,25).
What are the key properties of methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate?
methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 138491589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).