benzyl 3-methyl-2-nitrobutanoate

C12H15NO4 — CID 134994512

IUPACbenzyl 3-methyl-2-nitrobutanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-9(2)11(13(15)16)12(14)17-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyHXPFCOJAYZAHDU-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.03
Rot. Bonds5

About benzyl 3-methyl-2-nitrobutanoate

benzyl 3-methyl-2-nitrobutanoate (PubChem CID 134994512) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is benzyl 3-methyl-2-nitrobutanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-nitrobutanoate
PubChem CID134994512
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namebenzyl 3-methyl-2-nitrobutanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-9(2)11(13(15)16)12(14)17-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
InChIKeyHXPFCOJAYZAHDU-UHFFFAOYSA-N
XLogP2.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-nitropropanoate
CID 22960472
benzyl (2S)-2-isocyano-3-methylbutanoate
CID 25228999
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
1-O-benzyl 2-O-nitro oxalate
CID 174376297
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-chloro-3-oxobutanoate
CID 10922235

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-nitrobutanoate?
The IUPAC name of benzyl 3-methyl-2-nitrobutanoate (CID 134994512) is benzyl 3-methyl-2-nitrobutanoate.
What is the SMILES notation for benzyl 3-methyl-2-nitrobutanoate?
The canonical SMILES for benzyl 3-methyl-2-nitrobutanoate is CC(C)C(C(=O)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of benzyl 3-methyl-2-nitrobutanoate?
The InChIKey is HXPFCOJAYZAHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(2)11(13(15)16)12(14)17-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3.
What are the key properties of benzyl 3-methyl-2-nitrobutanoate?
benzyl 3-methyl-2-nitrobutanoate has a molecular weight of 237.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-nitrobutanoate is sourced from PubChem (CID 134994512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).