benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate

C32H40ClN3O3Si — CID 140880650

IUPACbenzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate
SMILESCCn1nnc2c(Cl)c([C@H](CC(=O)OCc3ccccc3)c3ccc(C)c(CO[Si](C)(C)C(C)(C)C)c3)ccc21
InChIInChI=1S/C32H40ClN3O3Si/c1-8-36-28-17-16-26(30(33)31(28)34-35-36)27(19-29(37)38-20-23-12-10-9-11-13-23)24-15-14-22(2)25(18-24)21-39-40(6,7)32(3,4)5/h9-18,27H,8,19-21H2,1-7H3/t27-/m1/s1
InChIKeyHNSYTQZYLXYJRP-HHHXNRCGSA-N
MW578.23 g/mol
LogP8.20
Rot. Bonds10

About benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate

benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate (PubChem CID 140880650) has the molecular formula C32H40ClN3O3Si and a molecular weight of 578.23 g/mol. Its IUPAC name is benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate
PubChem CID140880650
Molecular FormulaC32H40ClN3O3Si
Molecular Weight578.23 g/mol
Exact Mass577.25
IUPAC Namebenzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate
SMILESCCn1nnc2c(Cl)c([C@H](CC(=O)OCc3ccccc3)c3ccc(C)c(CO[Si](C)(C)C(C)(C)C)c3)ccc21
InChIInChI=1S/C32H40ClN3O3Si/c1-8-36-28-17-16-26(30(33)31(28)34-35-36)27(19-29(37)38-20-23-12-10-9-11-13-23)24-15-14-22(2)25(18-24)21-39-40(6,7)32(3,4)5/h9-18,27H,8,19-21H2,1-7H3/t27-/m1/s1
InChIKeyHNSYTQZYLXYJRP-HHHXNRCGSA-N
XLogP8.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.23
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one
CID 140880660
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
CID 135149460
benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135143481
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate
CID 142376486
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061718
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 142441352
ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
CID 166061885

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate?
The IUPAC name of benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate (CID 140880650) is benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate?
The canonical SMILES for benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate is CCn1nnc2c(Cl)c([C@H](CC(=O)OCc3ccccc3)c3ccc(C)c(CO[Si](C)(C)C(C)(C)C)c3)ccc21.
What is the InChIKey of benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate?
The InChIKey is HNSYTQZYLXYJRP-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H40ClN3O3Si/c1-8-36-28-17-16-26(30(33)31(28)34-35-36)27(19-29(37)38-20-23-12-10-9-11-13-23)24-15-14-22(2)25(18-24)21-39-40(6,7)32(3,4)5/h9-18,27H,8,19-21H2,1-7H3/t27-/m1/s1.
What are the key properties of benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate?
benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate has a molecular weight of 578.23 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 140880650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).