carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate

C15H19NO6 — CID 160557377

IUPACcarbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1C.O=C=O
InChIInChI=1S/C14H19NO4.CO2/c1-9-5-6-12(10(2)7-9)13(8-15(17)18)11(3)14(16)19-4;2-1-3/h5-7,11,13H,8H2,1-4H3;/t11?,13-;/m1./s1
InChIKeyQYWAMNQSOGUHSO-ASSPZCQQSA-N
MW309.32 g/mol
LogP1.89
Rot. Bonds5

About carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate

carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate (PubChem CID 160557377) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate.

Molecular Properties

Compound Namecarbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
PubChem CID160557377
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namecarbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1C.O=C=O
InChIInChI=1S/C14H19NO4.CO2/c1-9-5-6-12(10(2)7-9)13(8-15(17)18)11(3)14(16)19-4;2-1-3/h5-7,11,13H,8H2,1-4H3;/t11?,13-;/m1./s1
InChIKeyQYWAMNQSOGUHSO-ASSPZCQQSA-N
XLogP1.89
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
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

methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate
CID 126653282
carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate
CID 162137770
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate
CID 23510843
methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
CID 126653293
methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate
CID 126653300
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-[1-(2,4-dimethylphenyl)ethylamino]-4-methylpentanoate
CID 43689048
(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol
CID 101455721
carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
CID 162144705
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate?
The IUPAC name of carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate (CID 160557377) is carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate.
What is the SMILES notation for carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate?
The canonical SMILES for carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate is COC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ccc(C)cc1C.O=C=O.
What is the InChIKey of carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate?
The InChIKey is QYWAMNQSOGUHSO-ASSPZCQQSA-N. The full InChI is InChI=1S/C14H19NO4.CO2/c1-9-5-6-12(10(2)7-9)13(8-15(17)18)11(3)14(16)19-4;2-1-3/h5-7,11,13H,8H2,1-4H3;/t11?,13-;/m1./s1.
What are the key properties of carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate?
carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate has a molecular weight of 309.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate is sourced from PubChem (CID 160557377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).