Molecule

ID:44436

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃NO₃
Molecular Mass
277.35872
Exact Mass
277.1677936
Charge
0
InChI
InChI=1S/C16H23NO3/c1-11-5-7-12(8-6-11)14-13(10-18)9-16(2,17(14)3)15(19)20-4/h5-8,13-14,18H,9-10H2,1-4H3
InChIKey
VGRXFBWPNOFSTM-UHFFFAOYSA-N
Canonic Smiles
OCC1CC(N(C1c1ccc(cc1)C)C)(C)C(=O)OC
Isomeric Smiles
N1(C(CC(C1c1ccc(cc1)C)CO)(C(=O)OC)C)C
Calculated Properties
JChem
Acid pKa
15.406804
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27615312
LogD (pH = 7.4)
1.8508234
Log P
2.132079
Molar Refractivity
78.4669
Polarizability
30.843739
Polar Surface Area
49.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
Navigation
Methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)-2-pyrrolidinecarboxylate|methyl 4-(hydroxymethyl)-1,2-dimethyl-5-(4-methylphenyl)pyrrolidine-2-carboxylate|methyl 4-(hydroxymethyl)-1,2-dimet... | Molfinder