ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate

C15H19NO6 — CID 117494091

IUPACethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO6/c1-5-21-13(19)12(18)9-7-6-8-10(17)11(9)16-14(20)22-15(2,3)4/h6-8,17H,5H2,1-4H3,(H,16,20)
InChIKeySXDDGSQJTQHMOX-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.48
Rot. Bonds4

About ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate

ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate (PubChem CID 117494091) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate
PubChem CID117494091
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Nameethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO6/c1-5-21-13(19)12(18)9-7-6-8-10(17)11(9)16-14(20)22-15(2,3)4/h6-8,17H,5H2,1-4H3,(H,16,20)
InChIKeySXDDGSQJTQHMOX-UHFFFAOYSA-N
XLogP2.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
CID 117494159
tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
CID 134225119
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 19349079
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate (CID 117494091) is ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cccc(O)c1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate?
The InChIKey is SXDDGSQJTQHMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-5-21-13(19)12(18)9-7-6-8-10(17)11(9)16-14(20)22-15(2,3)4/h6-8,17H,5H2,1-4H3,(H,16,20).
What are the key properties of ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate?
ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate has a molecular weight of 309.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate is sourced from PubChem (CID 117494091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).