benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate

C14H17NO6 — CID 20761519

IUPACbenzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate
SMILESCC(C(=O)OCc1ccccc1)N1OC[C@H](O)[C@H](O)C1=O
InChIInChI=1S/C14H17NO6/c1-9(15-13(18)12(17)11(16)8-21-15)14(19)20-7-10-5-3-2-4-6-10/h2-6,9,11-12,16-17H,7-8H2,1H3/t9?,11-,12-/m0/s1
InChIKeyLKDRGEZWUOYDNK-WEBCLNCGSA-N
MW295.29 g/mol
LogP-0.39
Rot. Bonds4

About benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate

benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate (PubChem CID 20761519) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate
PubChem CID20761519
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namebenzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate
SMILESCC(C(=O)OCc1ccccc1)N1OC[C@H](O)[C@H](O)C1=O
InChIInChI=1S/C14H17NO6/c1-9(15-13(18)12(17)11(16)8-21-15)14(19)20-7-10-5-3-2-4-6-10/h2-6,9,11-12,16-17H,7-8H2,1H3/t9?,11-,12-/m0/s1
InChIKeyLKDRGEZWUOYDNK-WEBCLNCGSA-N
XLogP-0.39
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate?
The IUPAC name of benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate (CID 20761519) is benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate.
What is the SMILES notation for benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate?
The canonical SMILES for benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate is CC(C(=O)OCc1ccccc1)N1OC[C@H](O)[C@H](O)C1=O.
What is the InChIKey of benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate?
The InChIKey is LKDRGEZWUOYDNK-WEBCLNCGSA-N. The full InChI is InChI=1S/C14H17NO6/c1-9(15-13(18)12(17)11(16)8-21-15)14(19)20-7-10-5-3-2-4-6-10/h2-6,9,11-12,16-17H,7-8H2,1H3/t9?,11-,12-/m0/s1.
What are the key properties of benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate?
benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate has a molecular weight of 295.29 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate is sourced from PubChem (CID 20761519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).