[(3S)-morpholin-3-yl]methyl ethaneperoxoate

C7H13NO4 — CID 87550151

IUPAC[(3S)-morpholin-3-yl]methyl ethaneperoxoate
SMILESCC(=O)OOC[C@@H]1COCCN1
InChIInChI=1S/C7H13NO4/c1-6(9)12-11-5-7-4-10-3-2-8-7/h7-8H,2-5H2,1H3/t7-/m0/s1
InChIKeyCHYZLDPSZYDQQG-ZETCQYMHSA-N
MW175.18 g/mol
LogP-0.53
Rot. Bonds3

About [(3S)-morpholin-3-yl]methyl ethaneperoxoate

[(3S)-morpholin-3-yl]methyl ethaneperoxoate (PubChem CID 87550151) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is [(3S)-morpholin-3-yl]methyl ethaneperoxoate.

Molecular Properties

Compound Name[(3S)-morpholin-3-yl]methyl ethaneperoxoate
PubChem CID87550151
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name[(3S)-morpholin-3-yl]methyl ethaneperoxoate
SMILESCC(=O)OOC[C@@H]1COCCN1
InChIInChI=1S/C7H13NO4/c1-6(9)12-11-5-7-4-10-3-2-8-7/h7-8H,2-5H2,1H3/t7-/m0/s1
InChIKeyCHYZLDPSZYDQQG-ZETCQYMHSA-N
XLogP-0.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxymethyl]morpholine
CID 58365003
3-(propan-2-yloxymethyl)morpholine
CID 59176321
3-methyl-1-morpholin-3-ylbut-3-en-2-one
CID 116595710
[(3S)-morpholin-3-yl] acetate
CID 174732554
2-[(3S)-morpholin-3-yl]acetamide
CID 96824646
2-morpholin-3-ylacetic acid;hydrochloride
CID 13099576
3,3,3-trifluoro-2-methyl-2-(morpholin-3-ylmethyl)propanoic acid
CID 166703195
tert-butyl 3-morpholin-3-ylpropanoate
CID 53408695
1-ethyl-3-(morpholin-3-ylmethyl)urea
CID 103548754
2-methyl-3-morpholin-3-ylpropanoic acid;hydrochloride
CID 90043742
N-(2-methylprop-2-enyl)-2-morpholin-3-ylacetamide
CID 114617037
2-methyl-N-[[(3S)-morpholin-3-yl]methyl]propanamide
CID 166764726

Frequently Asked Questions

What is the IUPAC name of [(3S)-morpholin-3-yl]methyl ethaneperoxoate?
The IUPAC name of [(3S)-morpholin-3-yl]methyl ethaneperoxoate (CID 87550151) is [(3S)-morpholin-3-yl]methyl ethaneperoxoate.
What is the SMILES notation for [(3S)-morpholin-3-yl]methyl ethaneperoxoate?
The canonical SMILES for [(3S)-morpholin-3-yl]methyl ethaneperoxoate is CC(=O)OOC[C@@H]1COCCN1.
What is the InChIKey of [(3S)-morpholin-3-yl]methyl ethaneperoxoate?
The InChIKey is CHYZLDPSZYDQQG-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO4/c1-6(9)12-11-5-7-4-10-3-2-8-7/h7-8H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of [(3S)-morpholin-3-yl]methyl ethaneperoxoate?
[(3S)-morpholin-3-yl]methyl ethaneperoxoate has a molecular weight of 175.18 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-morpholin-3-yl]methyl ethaneperoxoate is sourced from PubChem (CID 87550151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).