benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate

C27H40N2O5SSi — CID 131748131

IUPACbenzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H40N2O5SSi/c1-27(2,3)36(4,5)34-20-12-15-24-21-28(26(30)33-22-23-13-8-6-9-14-23)18-19-29(24)35(31,32)25-16-10-7-11-17-25/h6-11,13-14,16-17,24H,12,15,18-22H2,1-5H3/t24-/m0/s1
InChIKeyURICJIVMKNEVQZ-DEOSSOPVSA-N
MW532.78 g/mol
LogP5.50
Rot. Bonds9

About benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate

benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate (PubChem CID 131748131) has the molecular formula C27H40N2O5SSi and a molecular weight of 532.78 g/mol. Its IUPAC name is benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate
PubChem CID131748131
Molecular FormulaC27H40N2O5SSi
Molecular Weight532.78 g/mol
Exact Mass532.24
IUPAC Namebenzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H40N2O5SSi/c1-27(2,3)36(4,5)34-20-12-15-24-21-28(26(30)33-22-23-13-8-6-9-14-23)18-19-29(24)35(31,32)25-16-10-7-11-17-25/h6-11,13-14,16-17,24H,12,15,18-22H2,1-5H3/t24-/m0/s1
InChIKeyURICJIVMKNEVQZ-DEOSSOPVSA-N
XLogP5.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate
CID 67074343
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 162052589
dibenzyl 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]piperidine-1,3-dicarboxylate
CID 177236675
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 146950696
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
CID 164946185

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate (CID 131748131) is benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate is CC(C)(C)[Si](C)(C)OCCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate?
The InChIKey is URICJIVMKNEVQZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H40N2O5SSi/c1-27(2,3)36(4,5)34-20-12-15-24-21-28(26(30)33-22-23-13-8-6-9-14-23)18-19-29(24)35(31,32)25-16-10-7-11-17-25/h6-11,13-14,16-17,24H,12,15,18-22H2,1-5H3/t24-/m0/s1.
What are the key properties of benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate?
benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 532.78 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 131748131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).