methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate

C21H23Cl2N3O2 — CID 135124211

IUPACmethyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CCl)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C21H23Cl2N3O2/c1-12-15(7-9-17-19(12)24-25-26(17)4)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11H2,1-5H3/t18-/m0/s1
InChIKeyZUXVUANLYANISX-SFHVURJKSA-N
MW420.34 g/mol
LogP5.00
Rot. Bonds5

About methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate

methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate (PubChem CID 135124211) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
PubChem CID135124211
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Namemethyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CCl)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C21H23Cl2N3O2/c1-12-15(7-9-17-19(12)24-25-26(17)4)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11H2,1-5H3/t18-/m0/s1
InChIKeyZUXVUANLYANISX-SFHVURJKSA-N
XLogP5.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
CID 146372473
3-[4-chloro-3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123522
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoate
CID 134588421
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(7R)-7-ethyl-2-methyl-8,10-dihydro-7H-pyrazolo[3,4-g][1,4]benzoxazepin-9-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155730683
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-9,9-dioxo-3,5,7,8-tetrahydro-2H-thieno[3,2-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155730578
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate
CID 135149510
methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
CID 153453788
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 118170079

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate (CID 135124211) is methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](c1ccc(Cl)c(CCl)c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The InChIKey is ZUXVUANLYANISX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-12-15(7-9-17-19(12)24-25-26(17)4)18(21(2,3)20(27)28-5)13-6-8-16(23)14(10-13)11-22/h6-10,18H,11H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate has a molecular weight of 420.34 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 135124211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).