ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride

C12H14ClFN2O6 — CID 171242480

IUPACethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.Cl
InChIInChI=1S/C12H13FN2O6.ClH/c1-2-19-12(16)10(13)11(14)6-3-8-9(21-5-20-8)4-7(6)15(17)18;/h3-4,10-11H,2,5,14H2,1H3;1H/t10?,11-;/m1./s1
InChIKeyQVVUKVHJJWBTEZ-PSDUUTOMSA-N
MW336.70 g/mol
LogP1.65
Rot. Bonds5

About ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride (PubChem CID 171242480) has the molecular formula C12H14ClFN2O6 and a molecular weight of 336.70 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
PubChem CID171242480
Molecular FormulaC12H14ClFN2O6
Molecular Weight336.70 g/mol
Exact Mass336.05
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.Cl
InChIInChI=1S/C12H13FN2O6.ClH/c1-2-19-12(16)10(13)11(14)6-3-8-9(21-5-20-8)4-7(6)15(17)18;/h3-4,10-11H,2,5,14H2,1H3;1H/t10?,11-;/m1./s1
InChIKeyQVVUKVHJJWBTEZ-PSDUUTOMSA-N
XLogP1.65
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
ethyl 4-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)but-2-ynoate
CID 18697784
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride (CID 171242480) is ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
The InChIKey is QVVUKVHJJWBTEZ-PSDUUTOMSA-N. The full InChI is InChI=1S/C12H13FN2O6.ClH/c1-2-19-12(16)10(13)11(14)6-3-8-9(21-5-20-8)4-7(6)15(17)18;/h3-4,10-11H,2,5,14H2,1H3;1H/t10?,11-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride has a molecular weight of 336.70 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 171242480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).