ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate

C12H13NO8 — CID 6709930

IUPACethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H13NO8/c1-2-19-12(16)11(15)10(14)6-3-8-9(21-5-20-8)4-7(6)13(17)18/h3-4,10-11,14-15H,2,5H2,1H3/t10-,11+/m0/s1
InChIKeyQMZIGEJQFSOEKH-WDEREUQCSA-N
MW299.24 g/mol
LogP0.28
Rot. Bonds5

About ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate

ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate (PubChem CID 6709930) has the molecular formula C12H13NO8 and a molecular weight of 299.24 g/mol. Its IUPAC name is ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
PubChem CID6709930
Molecular FormulaC12H13NO8
Molecular Weight299.24 g/mol
Exact Mass299.06
IUPAC Nameethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H13NO8/c1-2-19-12(16)11(15)10(14)6-3-8-9(21-5-20-8)4-7(6)13(17)18/h3-4,10-11,14-15H,2,5H2,1H3/t10-,11+/m0/s1
InChIKeyQMZIGEJQFSOEKH-WDEREUQCSA-N
XLogP0.28
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866820
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate (CID 6709930) is ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate is CCOC(=O)[C@H](O)[C@@H](O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is QMZIGEJQFSOEKH-WDEREUQCSA-N. The full InChI is InChI=1S/C12H13NO8/c1-2-19-12(16)11(15)10(14)6-3-8-9(21-5-20-8)4-7(6)13(17)18/h3-4,10-11,14-15H,2,5H2,1H3/t10-,11+/m0/s1.
What are the key properties of ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate?
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 299.24 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 6709930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).