methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate

C12H15NO5 — CID 82347174

IUPACmethyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
SMILESCOC(=O)CCC(O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5/c1-8-3-4-9(7-10(8)13(16)17)11(14)5-6-12(15)18-2/h3-4,7,11,14H,5-6H2,1-2H3
InChIKeyVECREXZCMVISLT-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.89
Rot. Bonds5

About methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate

methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate (PubChem CID 82347174) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
PubChem CID82347174
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
SMILESCOC(=O)CCC(O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5/c1-8-3-4-9(7-10(8)13(16)17)11(14)5-6-12(15)18-2/h3-4,7,11,14H,5-6H2,1-2H3
InChIKeyVECREXZCMVISLT-UHFFFAOYSA-N
XLogP1.89
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
CID 82347086
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
3-amino-5-methoxy-1-(4-methyl-3-nitrophenyl)pentan-1-ol
CID 103967393
3-amino-4-methoxy-1-(4-methyl-3-nitrophenyl)butan-1-ol
CID 112629887
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate?
The IUPAC name of methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate (CID 82347174) is methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate.
What is the SMILES notation for methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate?
The canonical SMILES for methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate is COC(=O)CCC(O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate?
The InChIKey is VECREXZCMVISLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8-3-4-9(7-10(8)13(16)17)11(14)5-6-12(15)18-2/h3-4,7,11,14H,5-6H2,1-2H3.
What are the key properties of methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate?
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate has a molecular weight of 253.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate is sourced from PubChem (CID 82347174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).