tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate

C17H34N2O4Si — CID 154049400

IUPACtert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)CN(N)C1=O
InChIInChI=1S/C17H34N2O4Si/c1-16(2,3)22-15(21)13-10-9-12(11-19(18)14(13)20)23-24(7,8)17(4,5)6/h12-13H,9-11,18H2,1-8H3/t12-,13+/m1/s1
InChIKeyQMZMJLCXJJUEQV-OLZOCXBDSA-N
MW358.56 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate

tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate (PubChem CID 154049400) has the molecular formula C17H34N2O4Si and a molecular weight of 358.56 g/mol. Its IUPAC name is tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate
PubChem CID154049400
Molecular FormulaC17H34N2O4Si
Molecular Weight358.56 g/mol
Exact Mass358.23
IUPAC Nametert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)CN(N)C1=O
InChIInChI=1S/C17H34N2O4Si/c1-16(2,3)22-15(21)13-10-9-12(11-19(18)14(13)20)23-24(7,8)17(4,5)6/h12-13H,9-11,18H2,1-8H3/t12-,13+/m1/s1
InChIKeyQMZMJLCXJJUEQV-OLZOCXBDSA-N
XLogP2.83
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 174041768
tert-butyl-(1-hydroxypyrrolidin-3-yl)oxy-dimethylsilane
CID 85204387
ditert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxypiperidine-1,2-dicarboxylate
CID 101367108
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylic acid
CID 66844757
tert-butyl (2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 145444317
tert-butyl (3R)-1-methyl-2-oxopiperidine-3-carboxylate
CID 125474939
tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate
CID 11728063
1-O-tert-butyl 3-O-ethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopiperidine-1,3-dicarboxylate
CID 15386081
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2S,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
tert-butyl (1S,3Z)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013814
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate?
The IUPAC name of tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate (CID 154049400) is tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate is CC(C)(C)OC(=O)[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)CN(N)C1=O.
What is the InChIKey of tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate?
The InChIKey is QMZMJLCXJJUEQV-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H34N2O4Si/c1-16(2,3)22-15(21)13-10-9-12(11-19(18)14(13)20)23-24(7,8)17(4,5)6/h12-13H,9-11,18H2,1-8H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate?
tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate has a molecular weight of 358.56 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R)-1-amino-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepane-3-carboxylate is sourced from PubChem (CID 154049400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).