benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate

C23H38N2O4Si — CID 67074343

IUPACbenzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCCCCN1CCN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C23H38N2O4Si/c1-23(2,3)30(4,5)29-18-10-9-14-24-16-17-25(15-13-21(24)26)22(27)28-19-20-11-7-6-8-12-20/h6-8,11-12H,9-10,13-19H2,1-5H3
InChIKeyCJCMHBCUCHESGV-UHFFFAOYSA-N
MW434.65 g/mol
LogP4.66
Rot. Bonds8

About benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate

benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate (PubChem CID 67074343) has the molecular formula C23H38N2O4Si and a molecular weight of 434.65 g/mol. Its IUPAC name is benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate
PubChem CID67074343
Molecular FormulaC23H38N2O4Si
Molecular Weight434.65 g/mol
Exact Mass434.26
IUPAC Namebenzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCCCCN1CCN(C(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C23H38N2O4Si/c1-23(2,3)30(4,5)29-18-10-9-14-24-16-17-25(15-13-21(24)26)22(27)28-19-20-11-7-6-8-12-20/h6-8,11-12H,9-10,13-19H2,1-5H3
InChIKeyCJCMHBCUCHESGV-UHFFFAOYSA-N
XLogP4.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperazine-1-carboxylate
CID 72582820
benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
CID 143025575
CID 143025575
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
CID 71304134

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate (CID 67074343) is benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate is CC(C)(C)[Si](C)(C)OCCCCN1CCN(C(=O)OCc2ccccc2)CCC1=O.
What is the InChIKey of benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is CJCMHBCUCHESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4Si/c1-23(2,3)30(4,5)29-18-10-9-14-24-16-17-25(15-13-21(24)26)22(27)28-19-20-11-7-6-8-12-20/h6-8,11-12H,9-10,13-19H2,1-5H3.
What are the key properties of benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate?
benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 434.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67074343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).