tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate

C19H29NO3Si — CID 134948997

IUPACtert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([Si](C)(C)c2ccccc2)CC1=O
InChIInChI=1S/C19H29NO3Si/c1-19(2,3)23-18(22)20-13-9-12-16(14-17(20)21)24(4,5)15-10-7-6-8-11-15/h6-8,10-11,16H,9,12-14H2,1-5H3/t16-/m0/s1
InChIKeyDRHCKKHULYYAIH-INIZCTEOSA-N
MW347.53 g/mol
LogP3.92
Rot. Bonds2

About tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate

tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate (PubChem CID 134948997) has the molecular formula C19H29NO3Si and a molecular weight of 347.53 g/mol. Its IUPAC name is tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate
PubChem CID134948997
Molecular FormulaC19H29NO3Si
Molecular Weight347.53 g/mol
Exact Mass347.19
IUPAC Nametert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([Si](C)(C)c2ccccc2)CC1=O
InChIInChI=1S/C19H29NO3Si/c1-19(2,3)23-18(22)20-13-9-12-16(14-17(20)21)24(4,5)15-10-7-6-8-11-15/h6-8,10-11,16H,9,12-14H2,1-5H3/t16-/m0/s1
InChIKeyDRHCKKHULYYAIH-INIZCTEOSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate
CID 14736413
1-{[Benzyl(dimethyl)silyl]methyl}azepan-2-one
CID 15074219
6-[dimethyl(phenyl)silyl]-N,N-diethylhept-6-enamide
CID 86003269
tert-butyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
CID 134948887
(E)-7-[dimethyl(phenyl)silyl]-N,N-diethylhept-6-enamide
CID 134999553
tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate
CID 135086785
Tert-butyl 4-[dimethyl(phenyl)silyl]piperidine-1-carboxylate
CID 162401375
1-[Dimethyl(phenyl)silyl]azepan-2-one
CID 54556615
Tert-butyl 2-oxoazepane-1-carboxylate;toluene
CID 156749670
tert-butyl (2S,3R,4S)-3-[dimethyl(phenyl)silyl]-3,4-dimethyl-5-oxo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 44254086
tert-butyl (2S,3R)-2-cyano-3-[dimethyl(phenyl)silyl]-5-oxopyrrolidine-1-carboxylate
CID 44254089
tert-butyl (2R)-6-oxo-3,3-diphenyl-2-propyl-1,3-azasilinane-1-carboxylate
CID 46221432

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate (CID 134948997) is tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]([Si](C)(C)c2ccccc2)CC1=O.
What is the InChIKey of tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate?
The InChIKey is DRHCKKHULYYAIH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO3Si/c1-19(2,3)23-18(22)20-13-9-12-16(14-17(20)21)24(4,5)15-10-7-6-8-11-15/h6-8,10-11,16H,9,12-14H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate?
tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate has a molecular weight of 347.53 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[dimethyl(phenyl)silyl]-2-oxoazepane-1-carboxylate is sourced from PubChem (CID 134948997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).