methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate

C10H11NO6 — CID 90019008

IUPACmethyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-17-10(14)9(13)8(12)6-4-2-3-5-7(6)11(15)16/h2-5,8-9,12-13H,1H3/t8-,9+/m1/s1
InChIKeyUPADPLKIJUDVKR-BDAKNGLRSA-N
MW241.20 g/mol
LogP0.16
Rot. Bonds4

About methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate

methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate (PubChem CID 90019008) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
PubChem CID90019008
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Namemethyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO6/c1-17-10(14)9(13)8(12)6-4-2-3-5-7(6)11(15)16/h2-5,8-9,12-13H,1H3/t8-,9+/m1/s1
InChIKeyUPADPLKIJUDVKR-BDAKNGLRSA-N
XLogP0.16
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864956
methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864724

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate?
The IUPAC name of methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate (CID 90019008) is methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate is COC(=O)[C@@H](O)[C@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate?
The InChIKey is UPADPLKIJUDVKR-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H11NO6/c1-17-10(14)9(13)8(12)6-4-2-3-5-7(6)11(15)16/h2-5,8-9,12-13H,1H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate?
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate has a molecular weight of 241.20 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 90019008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).