ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate

C17H22N2O4 — CID 122150488

IUPACethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)c1cccc2oc(C)nc12)C(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-6-22-14(20)10-19(17(3,4)5)16(21)12-8-7-9-13-15(12)18-11(2)23-13/h7-9H,6,10H2,1-5H3
InChIKeyIHWZHGRXBGRGMN-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate

ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate (PubChem CID 122150488) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate
PubChem CID122150488
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)c1cccc2oc(C)nc12)C(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-6-22-14(20)10-19(17(3,4)5)16(21)12-8-7-9-13-15(12)18-11(2)23-13/h7-9H,6,10H2,1-5H3
InChIKeyIHWZHGRXBGRGMN-UHFFFAOYSA-N
XLogP2.94
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
CID 131291047
(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 158641727
N-(1-benzylpyrrolidin-3-yl)-N,2-dimethyl-1,3-benzoxazole-4-carboxamide
CID 136538580
ethyl 2-methyl-1,3-benzoxazole-4-sulfonate
CID 119084074
[(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate
CID 100612874
ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate
CID 66895112
2-(dimethylamino)-N-ethyl-N-methyl-1,3-benzoxazole-4-carboxamide
CID 162432678
ethyl 2-[ethyl(quinoxaline-5-carbonyl)amino]acetate
CID 104577671
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide
CID 143625797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate (CID 122150488) is ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate is CCOC(=O)CN(C(=O)c1cccc2oc(C)nc12)C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate?
The InChIKey is IHWZHGRXBGRGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-6-22-14(20)10-19(17(3,4)5)16(21)12-8-7-9-13-15(12)18-11(2)23-13/h7-9H,6,10H2,1-5H3.
What are the key properties of ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate?
ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate has a molecular weight of 318.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl-(2-methyl-1,3-benzoxazole-4-carbonyl)amino]acetate is sourced from PubChem (CID 122150488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).