methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate

C18H21NO2 — CID 134080804

IUPACmethyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate
SMILESCOC(=O)c1ccc(C(c2ccncc2)C(C)(C)C)cc1
InChIInChI=1S/C18H21NO2/c1-18(2,3)16(14-9-11-19-12-10-14)13-5-7-15(8-6-13)17(20)21-4/h5-12,16H,1-4H3
InChIKeyNWPDNZMYFBGGHL-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.05
Rot. Bonds3

About methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate

methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate (PubChem CID 134080804) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate
PubChem CID134080804
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate
SMILESCOC(=O)c1ccc(C(c2ccncc2)C(C)(C)C)cc1
InChIInChI=1S/C18H21NO2/c1-18(2,3)16(14-9-11-19-12-10-14)13-5-7-15(8-6-13)17(20)21-4/h5-12,16H,1-4H3
InChIKeyNWPDNZMYFBGGHL-UHFFFAOYSA-N
XLogP4.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoate
CID 134080788
methyl 4-[2,2-dimethyl-1-[4-(1-pyrimidin-2-ylpropoxy)phenyl]propyl]benzoate
CID 59416637
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
dichloroplatinum;bis(methyl pyridine-4-carboxylate)
CID 4684281
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-(pyridine-4-carbonylamino)benzoate;hydrochloride
CID 110756565
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 71664952

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate?
The IUPAC name of methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate (CID 134080804) is methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate.
What is the SMILES notation for methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate?
The canonical SMILES for methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate is COC(=O)c1ccc(C(c2ccncc2)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate?
The InChIKey is NWPDNZMYFBGGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(2,3)16(14-9-11-19-12-10-14)13-5-7-15(8-6-13)17(20)21-4/h5-12,16H,1-4H3.
What are the key properties of methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate?
methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate has a molecular weight of 283.37 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethyl-1-pyridin-4-ylpropyl)benzoate is sourced from PubChem (CID 134080804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).