methyl (2S)-2-nitro-3-oxobutanoate

C5H7NO5 — CID 99640380

IUPACmethyl (2S)-2-nitro-3-oxobutanoate
SMILESCOC(=O)[C@H](C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO5/c1-3(7)4(6(9)10)5(8)11-2/h4H,1-2H3/t4-/m0/s1
InChIKeyZDYTVFAVJVZWFK-BYPYZUCNSA-N
MW161.11 g/mol
LogP-0.61
Rot. Bonds3

About methyl (2S)-2-nitro-3-oxobutanoate

methyl (2S)-2-nitro-3-oxobutanoate (PubChem CID 99640380) has the molecular formula C5H7NO5 and a molecular weight of 161.11 g/mol. Its IUPAC name is methyl (2S)-2-nitro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-nitro-3-oxobutanoate
PubChem CID99640380
Molecular FormulaC5H7NO5
Molecular Weight161.11 g/mol
Exact Mass161.03
IUPAC Namemethyl (2S)-2-nitro-3-oxobutanoate
SMILESCOC(=O)[C@H](C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO5/c1-3(7)4(6(9)10)5(8)11-2/h4H,1-2H3/t4-/m0/s1
InChIKeyZDYTVFAVJVZWFK-BYPYZUCNSA-N
XLogP-0.61
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.11
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 124526416
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CID 7298987
methyl (2R,5S)-2-methyl-5-nitrohexanoate
CID 94036642
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CID 131845070
methyl (2S)-2-nitropent-4-enoate
CID 88878128
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl (2S)-2-amino-3-oxobutanoate
CID 20728075
ethyl 3-(ethylamino)-2-nitro-3-oxopropanoate
CID 53359295
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
hydrazine;silver;acetate;nitrate
CID 175333281
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-nitro-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-nitro-3-oxobutanoate (CID 99640380) is methyl (2S)-2-nitro-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-nitro-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-nitro-3-oxobutanoate is COC(=O)[C@H](C(C)=O)[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-nitro-3-oxobutanoate?
The InChIKey is ZDYTVFAVJVZWFK-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7NO5/c1-3(7)4(6(9)10)5(8)11-2/h4H,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-nitro-3-oxobutanoate?
methyl (2S)-2-nitro-3-oxobutanoate has a molecular weight of 161.11 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-nitro-3-oxobutanoate is sourced from PubChem (CID 99640380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).