tert-butyl 2-oxoazepane-1-carboxylate;toluene

C18H27NO3 — CID 156749670

IUPACtert-butyl 2-oxoazepane-1-carboxylate;toluene
SMILESCC(C)(C)OC(=O)N1CCCCCC1=O.Cc1ccccc1
InChIInChI=1S/C11H19NO3.C7H8/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(12)13;1-7-5-3-2-4-6-7/h4-8H2,1-3H3;2-6H,1H3
InChIKeyAZXLRQBQJXDZGV-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.32
Rot. Bonds

About tert-butyl 2-oxoazepane-1-carboxylate;toluene

tert-butyl 2-oxoazepane-1-carboxylate;toluene (PubChem CID 156749670) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 2-oxoazepane-1-carboxylate;toluene.

Molecular Properties

Compound Nametert-butyl 2-oxoazepane-1-carboxylate;toluene
PubChem CID156749670
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 2-oxoazepane-1-carboxylate;toluene
SMILESCC(C)(C)OC(=O)N1CCCCCC1=O.Cc1ccccc1
InChIInChI=1S/C11H19NO3.C7H8/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(12)13;1-7-5-3-2-4-6-7/h4-8H2,1-3H3;2-6H,1H3
InChIKeyAZXLRQBQJXDZGV-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxoazepane-1-carboxylate;toluene?
The IUPAC name of tert-butyl 2-oxoazepane-1-carboxylate;toluene (CID 156749670) is tert-butyl 2-oxoazepane-1-carboxylate;toluene.
What is the SMILES notation for tert-butyl 2-oxoazepane-1-carboxylate;toluene?
The canonical SMILES for tert-butyl 2-oxoazepane-1-carboxylate;toluene is CC(C)(C)OC(=O)N1CCCCCC1=O.Cc1ccccc1.
What is the InChIKey of tert-butyl 2-oxoazepane-1-carboxylate;toluene?
The InChIKey is AZXLRQBQJXDZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C7H8/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(12)13;1-7-5-3-2-4-6-7/h4-8H2,1-3H3;2-6H,1H3.
What are the key properties of tert-butyl 2-oxoazepane-1-carboxylate;toluene?
tert-butyl 2-oxoazepane-1-carboxylate;toluene has a molecular weight of 305.42 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxoazepane-1-carboxylate;toluene is sourced from PubChem (CID 156749670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).