2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide

C16H22N2O8 — CID 10292553

IUPAC2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
SMILESC[C@@H](NC(=O)OC(C(=O)OC(C)(C)C)c1ccccc1[NH+]([O-])O)C(=O)O
InChIInChI=1S/C16H22N2O8/c1-9(13(19)20)17-15(22)25-12(14(21)26-16(2,3)4)10-7-5-6-8-11(10)18(23)24/h5-9,12,18,23H,1-4H3,(H,17,22)(H,19,20)/t9-,12?/m1/s1
InChIKeySHRZENXZBAMSDE-PKEIRNPWSA-N
MW370.36 g/mol
LogP0.67
Rot. Bonds6

About 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide

2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide (PubChem CID 10292553) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
PubChem CID10292553
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
SMILESC[C@@H](NC(=O)OC(C(=O)OC(C)(C)C)c1ccccc1[NH+]([O-])O)C(=O)O
InChIInChI=1S/C16H22N2O8/c1-9(13(19)20)17-15(22)25-12(14(21)26-16(2,3)4)10-7-5-6-8-11(10)18(23)24/h5-9,12,18,23H,1-4H3,(H,17,22)(H,19,20)/t9-,12?/m1/s1
InChIKeySHRZENXZBAMSDE-PKEIRNPWSA-N
XLogP0.67
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide (CID 10292553) is 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide is C[C@@H](NC(=O)OC(C(=O)OC(C)(C)C)c1ccccc1[NH+]([O-])O)C(=O)O.
What is the InChIKey of 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is SHRZENXZBAMSDE-PKEIRNPWSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-9(13(19)20)17-15(22)25-12(14(21)26-16(2,3)4)10-7-5-6-8-11(10)18(23)24/h5-9,12,18,23H,1-4H3,(H,17,22)(H,19,20)/t9-,12?/m1/s1.
What are the key properties of 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide?
2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 370.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-carboxyethyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 10292553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).