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

C14H17NO6 — CID 59989618

IUPACbenzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate
SMILESC[C@H](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+/m1/s1
InChIKeyLKDRGEZWUOYDNK-USWWRNFRSA-N
MW295.29 g/mol
LogP-0.39
Rot. Bonds4

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

benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate (PubChem CID 59989618) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate
PubChem CID59989618
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namebenzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate
SMILESC[C@H](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+/m1/s1
InChIKeyLKDRGEZWUOYDNK-USWWRNFRSA-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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Related Compounds

Metra
CID 120608
Morpholine, 3,4-dimethyl-2-phenyl-, d-, bitartrate
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cis-4-Hydroxy-piperidine-1,2-dicarboxylic acid 1-benzyl ester 2-methyl ester
CID 14890235
Adipost
CID 134129837
1-Benzyl 2-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate
CID 56605014
benzyl acetyl-L-threoninate
CID 121225664
5-O-benzyl 4-O-methyl (1R,4S,6S,7R)-7-(hydroxymethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
CID 68577925
3-Hydroxy-1-morpholin-4-yl-4-phenylmethoxybutan-1-one
CID 85825766
Methyl 3-hydroxy-2-(4-phenylmethoxybutanoylamino)propanoate
CID 134867170
Ethyl 3-acetyloxy-6-oxo-1-phenylmethoxypiperidine-2-carboxylate
CID 162406871

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate?
The IUPAC name of benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate (CID 59989618) is benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate.
What is the SMILES notation for benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate?
The canonical SMILES for benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate is C[C@H](C(=O)OCc1ccccc1)N1OC[C@H](O)[C@H](O)C1=O.
What is the InChIKey of benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate?
The InChIKey is LKDRGEZWUOYDNK-USWWRNFRSA-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+/m1/s1.
What are the key properties of benzyl (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate?
benzyl (2R)-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 (2R)-2-[(4S,5S)-4,5-dihydroxy-3-oxooxazinan-2-yl]propanoate is sourced from PubChem (CID 59989618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).