2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid

C14H19NO5 — CID 83148806

IUPAC2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCOc1cc(CC(C)(C(=O)O)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO5/c1-9(2)14(3,13(16)17)8-10-5-11(15(18)19)7-12(6-10)20-4/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyISEBSRCZLXQQJS-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.89
Rot. Bonds6

About 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid

2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 83148806) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
PubChem CID83148806
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCOc1cc(CC(C)(C(=O)O)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO5/c1-9(2)14(3,13(16)17)8-10-5-11(15(18)19)7-12(6-10)20-4/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyISEBSRCZLXQQJS-UHFFFAOYSA-N
XLogP2.89
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103993445
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
CID 104539577

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid (CID 83148806) is 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid is COc1cc(CC(C)(C(=O)O)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is ISEBSRCZLXQQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(2)14(3,13(16)17)8-10-5-11(15(18)19)7-12(6-10)20-4/h5-7,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid?
2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 83148806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).