ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C16H21NO4 — CID 21060425

IUPACethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(c2cccc(OC(C)(C)C)c2)C1
InChIInChI=1S/C16H21NO4/c1-5-19-15(18)13-10-14(21-17-13)11-7-6-8-12(9-11)20-16(2,3)4/h6-9,14H,5,10H2,1-4H3
InChIKeyIZUBGASWHQQZKP-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.24
Rot. Bonds4

About ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 21060425) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID21060425
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(c2cccc(OC(C)(C)C)c2)C1
InChIInChI=1S/C16H21NO4/c1-5-19-15(18)13-10-14(21-17-13)11-7-6-8-12(9-11)20-16(2,3)4/h6-9,14H,5,10H2,1-4H3
InChIKeyIZUBGASWHQQZKP-UHFFFAOYSA-N
XLogP3.24
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 21060425) is ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(c2cccc(OC(C)(C)C)c2)C1.
What is the InChIKey of ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is IZUBGASWHQQZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-19-15(18)13-10-14(21-17-13)11-7-6-8-12(9-11)20-16(2,3)4/h6-9,14H,5,10H2,1-4H3.
What are the key properties of ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2-methylpropan-2-yl)oxy]phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 21060425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).