[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C20H20N2O4 — CID 7503210

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C20H20N2O4/c1-20(2,3)21-17(23)12-25-19(24)14-9-10-16-15(11-14)18(26-22-16)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,21,23)
InChIKeyLQQHNKVMIDQWBL-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.57
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 7503210) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID7503210
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C20H20N2O4/c1-20(2,3)21-17(23)12-25-19(24)14-9-10-16-15(11-14)18(26-22-16)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,21,23)
InChIKeyLQQHNKVMIDQWBL-UHFFFAOYSA-N
XLogP3.57
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503143
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536736
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536923
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536837
[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2602250
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 86776500
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503374
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531029
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 16572994
(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 9191795
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537044

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 7503210) is [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is CC(C)(C)NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is LQQHNKVMIDQWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(2,3)21-17(23)12-25-19(24)14-9-10-16-15(11-14)18(26-22-16)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,21,23).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 7503210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).