methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate

C21H25N3O2 — CID 135163487

IUPACmethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
SMILESCCc1cc([C@@H](CC(=O)OC)c2ccc3c(nnn3C)c2C)ccc1C
InChIInChI=1S/C21H25N3O2/c1-6-15-11-16(8-7-13(15)2)18(12-20(25)26-5)17-9-10-19-21(14(17)3)22-23-24(19)4/h7-11,18H,6,12H2,1-5H3/t18-/m1/s1
InChIKeyCAWJLMTZQURCJU-GOSISDBHSA-N
MW351.45 g/mol
LogP3.84
Rot. Bonds5

About methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate

methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate (PubChem CID 135163487) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
PubChem CID135163487
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Namemethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
SMILESCCc1cc([C@@H](CC(=O)OC)c2ccc3c(nnn3C)c2C)ccc1C
InChIInChI=1S/C21H25N3O2/c1-6-15-11-16(8-7-13(15)2)18(12-20(25)26-5)17-9-10-19-21(14(17)3)22-23-24(19)4/h7-11,18H,6,12H2,1-5H3/t18-/m1/s1
InChIKeyCAWJLMTZQURCJU-GOSISDBHSA-N
XLogP3.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 118170425
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(1-methoxy-2-methylpropan-2-yl)oxymethyl-methylamino]methyl]-4-methylphenyl]propanoate
CID 135163306
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate
CID 175162920
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 118170700
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
CID 149086103
ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653359
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate
CID 135149510
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
CID 118170836
ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate?
The IUPAC name of methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate (CID 135163487) is methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate is CCc1cc([C@@H](CC(=O)OC)c2ccc3c(nnn3C)c2C)ccc1C.
What is the InChIKey of methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate?
The InChIKey is CAWJLMTZQURCJU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-6-15-11-16(8-7-13(15)2)18(12-20(25)26-5)17-9-10-19-21(14(17)3)22-23-24(19)4/h7-11,18H,6,12H2,1-5H3/t18-/m1/s1.
What are the key properties of methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate?
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate has a molecular weight of 351.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate is sourced from PubChem (CID 135163487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).