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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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).