methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate

C12H15FN2O4 — CID 126653293

IUPACmethyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ncc(C)cc1F
InChIInChI=1S/C12H15FN2O4/c1-7-4-10(13)11(14-5-7)9(6-15(17)18)8(2)12(16)19-3/h4-5,8-9H,6H2,1-3H3/t8?,9-/m1/s1
InChIKeyLPUAMRKIIJKKTB-YGPZHTELSA-N
MW270.26 g/mol
LogP1.70
Rot. Bonds5

About methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate

methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate (PubChem CID 126653293) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
PubChem CID126653293
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Namemethyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ncc(C)cc1F
InChIInChI=1S/C12H15FN2O4/c1-7-4-10(13)11(14-5-7)9(6-15(17)18)8(2)12(16)19-3/h4-5,8-9H,6H2,1-3H3/t8?,9-/m1/s1
InChIKeyLPUAMRKIIJKKTB-YGPZHTELSA-N
XLogP1.70
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
CID 160557377
methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate
CID 126653300
methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate
CID 131865851
methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
CID 126653305
carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
CID 162144705
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
CID 118132770
dimethyl 2-[1-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitroethyl]propanedioate
CID 126643686
(1S)-1-(5-methyl-3-nitro-2-pyridinyl)propan-1-amine
CID 130610698
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate?
The IUPAC name of methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate (CID 126653293) is methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate.
What is the SMILES notation for methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate?
The canonical SMILES for methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate is COC(=O)C(C)[C@@H](C[N+](=O)[O-])c1ncc(C)cc1F.
What is the InChIKey of methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate?
The InChIKey is LPUAMRKIIJKKTB-YGPZHTELSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-7-4-10(13)11(14-5-7)9(6-15(17)18)8(2)12(16)19-3/h4-5,8-9H,6H2,1-3H3/t8?,9-/m1/s1.
What are the key properties of methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate?
methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate has a molecular weight of 270.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate is sourced from PubChem (CID 126653293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).