tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate

C17H34N2O4Si — CID 11728063

IUPACtert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)CNC1=O
InChIInChI=1S/C17H34N2O4Si/c1-16(2,3)22-15(21)19-13-10-9-12(11-18-14(13)20)23-24(7,8)17(4,5)6/h12-13H,9-11H2,1-8H3,(H,18,20)(H,19,21)/t12-,13+/m1/s1
InChIKeyYMLPRBLVLVRJDI-OLZOCXBDSA-N
MW358.56 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate

tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate (PubChem CID 11728063) has the molecular formula C17H34N2O4Si and a molecular weight of 358.56 g/mol. Its IUPAC name is tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate
PubChem CID11728063
Molecular FormulaC17H34N2O4Si
Molecular Weight358.56 g/mol
Exact Mass358.23
IUPAC Nametert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)CNC1=O
InChIInChI=1S/C17H34N2O4Si/c1-16(2,3)22-15(21)19-13-10-9-12(11-18-14(13)20)23-24(7,8)17(4,5)6/h12-13H,9-11H2,1-8H3,(H,18,20)(H,19,21)/t12-,13+/m1/s1
InChIKeyYMLPRBLVLVRJDI-OLZOCXBDSA-N
XLogP3.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-2-oxo-6-propan-2-ylazepan-3-yl]carbamate
CID 23657246
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
CID 155351163
tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
CID 102263285
tert-butyl N-[(1R,6R,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 99864417
tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate
CID 23657247
tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate
CID 166571691
tert-butyl N-(5-oxo-1,4-thiazocan-6-yl)carbamate;molecular hydrogen
CID 143233012
tert-butyl N-(2-oxo-5-phenylpiperidin-3-yl)carbamate
CID 123848326
tert-butyl N-(6,6-dimethyl-2-oxopiperidin-3-yl)carbamate
CID 166816959
(1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 71101197
tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate (CID 11728063) is tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)CNC1=O.
What is the InChIKey of tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate?
The InChIKey is YMLPRBLVLVRJDI-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H34N2O4Si/c1-16(2,3)22-15(21)19-13-10-9-12(11-18-14(13)20)23-24(7,8)17(4,5)6/h12-13H,9-11H2,1-8H3,(H,18,20)(H,19,21)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate has a molecular weight of 358.56 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 11728063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).