[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate

C14H17NO5 — CID 137453027

IUPAC[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
SMILESCC(=O)ONC1CC[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C14H17NO5/c1-10(16)20-15-13-8-7-12(19-13)9-18-14(17)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13?/m0/s1
InChIKeySXRVMBDWJLGUQH-UEWDXFNNSA-N
MW279.29 g/mol
LogP1.42
Rot. Bonds5

About [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate

[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate (PubChem CID 137453027) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
PubChem CID137453027
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
SMILESCC(=O)ONC1CC[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C14H17NO5/c1-10(16)20-15-13-8-7-12(19-13)9-18-14(17)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13?/m0/s1
InChIKeySXRVMBDWJLGUQH-UEWDXFNNSA-N
XLogP1.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate
CID 170572386
[(5R)-5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 171528670
[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 156804245
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
carbonothioic O,S-acid;[5-[[(Z)-prop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 172580898
[(2S,5R)-5-[(2-amino-5-diazenyl-6-oxo-1H-pyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
CID 137148885
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane
CID 178006698
(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
CID 142544191

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate (CID 137453027) is [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate is CC(=O)ONC1CC[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate?
The InChIKey is SXRVMBDWJLGUQH-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H17NO5/c1-10(16)20-15-13-8-7-12(19-13)9-18-14(17)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13?/m0/s1.
What are the key properties of [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate?
[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate has a molecular weight of 279.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 137453027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).