methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate

C14H19NO4 — CID 59667753

IUPACmethyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C14H19NO4/c1-14(2,3)12(13(16)19-4)9-10-5-7-11(8-6-10)15(17)18/h5-8,12H,9H2,1-4H3
InChIKeyGNLFEXLGXMTVAF-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.97
Rot. Bonds4

About methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate

methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate (PubChem CID 59667753) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
PubChem CID59667753
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C14H19NO4/c1-14(2,3)12(13(16)19-4)9-10-5-7-11(8-6-10)15(17)18/h5-8,12H,9H2,1-4H3
InChIKeyGNLFEXLGXMTVAF-UHFFFAOYSA-N
XLogP2.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.97
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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl 2-isocyanato-3-(4-nitrophenyl)propanoate
CID 19752565
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate?
The IUPAC name of methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate (CID 59667753) is methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C.
What is the InChIKey of methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate?
The InChIKey is GNLFEXLGXMTVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)12(13(16)19-4)9-10-5-7-11(8-6-10)15(17)18/h5-8,12H,9H2,1-4H3.
What are the key properties of methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate?
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate has a molecular weight of 265.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate is sourced from PubChem (CID 59667753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).