carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate

C13H16N2O6 — CID 162137770

IUPACcarbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)nc1.O=C=O
InChIInChI=1S/C12H16N2O4.CO2/c1-8-4-5-10(6-13-8)11(7-14(16)17)9(2)12(15)18-3;2-1-3/h4-6,9,11H,7H2,1-3H3;/t9?,11-;/m1./s1
InChIKeyZJNAVKWRLKPZFA-HHDUEHQLSA-N
MW296.28 g/mol
LogP0.98
Rot. Bonds5

About carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate

carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate (PubChem CID 162137770) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate.

Molecular Properties

Compound Namecarbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate
PubChem CID162137770
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namecarbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)nc1.O=C=O
InChIInChI=1S/C12H16N2O4.CO2/c1-8-4-5-10(6-13-8)11(7-14(16)17)9(2)12(15)18-3;2-1-3/h4-6,9,11H,7H2,1-3H3;/t9?,11-;/m1./s1
InChIKeyZJNAVKWRLKPZFA-HHDUEHQLSA-N
XLogP0.98
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.98
H-Bond Donors ≤ 50
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

carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
CID 160557377
dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
CID 118132770
methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
CID 126653293
methyl 3-methyl-2-(6-methyl-3-pyridinyl)butanoate
CID 63158206
methyl 4-amino-3-(6-methyl-3-pyridinyl)pentanoate
CID 104823955
methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate
CID 126653282
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
methyl (2S)-2-[[2-(6-methyl-3-pyridinyl)acetyl]amino]propanoate
CID 47337828
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
ethyl 2-(methylamino)-2-(6-methyl-3-pyridinyl)acetate
CID 104822502
dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
CID 126669101
carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate
CID 157247064

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate?
The IUPAC name of carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate (CID 162137770) is carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate.
What is the SMILES notation for carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate?
The canonical SMILES for carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate is COC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)nc1.O=C=O.
What is the InChIKey of carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate?
The InChIKey is ZJNAVKWRLKPZFA-HHDUEHQLSA-N. The full InChI is InChI=1S/C12H16N2O4.CO2/c1-8-4-5-10(6-13-8)11(7-14(16)17)9(2)12(15)18-3;2-1-3/h4-6,9,11H,7H2,1-3H3;/t9?,11-;/m1./s1.
What are the key properties of carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate?
carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate has a molecular weight of 296.28 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate is sourced from PubChem (CID 162137770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).