methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate

C13H16N2O6 — CID 171249191

IUPACmethyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H16N2O6/c1-13(2,12(16)19-3)11(14)7-4-9-10(21-6-20-9)5-8(7)15(17)18/h4-5,11H,6,14H2,1-3H3/t11-/m0/s1
InChIKeyGBVSVUPBXKXZOL-NSHDSACASA-N
MW296.28 g/mol
LogP1.52
Rot. Bonds4

About methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate

methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate (PubChem CID 171249191) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
PubChem CID171249191
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H16N2O6/c1-13(2,12(16)19-3)11(14)7-4-9-10(21-6-20-9)5-8(7)15(17)18/h4-5,11H,6,14H2,1-3H3/t11-/m0/s1
InChIKeyGBVSVUPBXKXZOL-NSHDSACASA-N
XLogP1.52
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.52
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

methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(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
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
methyl (3S)-3-amino-3-(5-cyano-2-hydroxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171259141
3,3-dimethoxy-2-(methylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 66786905
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate (CID 171249191) is methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate is COC(=O)C(C)(C)[C@@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is GBVSVUPBXKXZOL-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O6/c1-13(2,12(16)19-3)11(14)7-4-9-10(21-6-20-9)5-8(7)15(17)18/h4-5,11H,6,14H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate?
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 296.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 171249191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).