benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate

C20H31N3O3Si — CID 140869942

IUPACbenzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C#N
InChIInChI=1S/C20H31N3O3Si/c1-20(2,3)27(4,5)26-15-18-13-22(11-12-23(18)16-21)19(24)25-14-17-9-7-6-8-10-17/h6-10,18H,11-15H2,1-5H3/t18-/m0/s1
InChIKeySQXIJFWWTQULCH-SFHVURJKSA-N
MW389.57 g/mol
LogP3.81
Rot. Bonds5

About benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate

benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate (PubChem CID 140869942) has the molecular formula C20H31N3O3Si and a molecular weight of 389.57 g/mol. Its IUPAC name is benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
PubChem CID140869942
Molecular FormulaC20H31N3O3Si
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Namebenzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C#N
InChIInChI=1S/C20H31N3O3Si/c1-20(2,3)27(4,5)26-15-18-13-22(11-12-23(18)16-21)19(24)25-14-17-9-7-6-8-10-17/h6-10,18H,11-15H2,1-5H3/t18-/m0/s1
InChIKeySQXIJFWWTQULCH-SFHVURJKSA-N
XLogP3.81
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate
CID 118047052
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate
CID 131748131
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
CID 10410733
dibenzyl 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]piperidine-1,3-dicarboxylate
CID 177236675
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 162782558
benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate (CID 140869942) is benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate is CC(C)(C)[Si](C)(C)OC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C#N.
What is the InChIKey of benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate?
The InChIKey is SQXIJFWWTQULCH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O3Si/c1-20(2,3)27(4,5)26-15-18-13-22(11-12-23(18)16-21)19(24)25-14-17-9-7-6-8-10-17/h6-10,18H,11-15H2,1-5H3/t18-/m0/s1.
What are the key properties of benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate?
benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate has a molecular weight of 389.57 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate is sourced from PubChem (CID 140869942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).