2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate

C16H19N2O5- — CID 23299531

IUPAC2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=NOC(CC(=O)[O-])C2)cc1
InChIInChI=1S/C16H20N2O5/c1-16(2,3)22-15(21)17-11-6-4-10(5-7-11)13-8-12(23-18-13)9-14(19)20/h4-7,12H,8-9H2,1-3H3,(H,17,21)(H,19,20)/p-1
InChIKeySZKLBVKBUAALOP-UHFFFAOYSA-M
MW319.34 g/mol
LogP1.67
Rot. Bonds4

About 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate

2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 23299531) has the molecular formula C16H19N2O5- and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Name2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID23299531
Molecular FormulaC16H19N2O5-
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2=NOC(CC(=O)[O-])C2)cc1
InChIInChI=1S/C16H20N2O5/c1-16(2,3)22-15(21)17-11-6-4-10(5-7-11)13-8-12(23-18-13)9-14(19)20/h4-7,12H,8-9H2,1-3H3,(H,17,21)(H,19,20)/p-1
InChIKeySZKLBVKBUAALOP-UHFFFAOYSA-M
XLogP1.67
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 23299531) is 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate is CC(C)(C)OC(=O)Nc1ccc(C2=NOC(CC(=O)[O-])C2)cc1.
What is the InChIKey of 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is SZKLBVKBUAALOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O5/c1-16(2,3)22-15(21)17-11-6-4-10(5-7-11)13-8-12(23-18-13)9-14(19)20/h4-7,12H,8-9H2,1-3H3,(H,17,21)(H,19,20)/p-1.
What are the key properties of 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate?
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 319.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 23299531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).