tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate

C18H25NO3 — CID 14736413

IUPACtert-butyl 3-benzyl-2-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(Cc2ccccc2)C1=O
InChIInChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(16(19)20)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKeyHHGDCDKOTMZAQF-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate

tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate (PubChem CID 14736413) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-2-oxoazepane-1-carboxylate
PubChem CID14736413
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 3-benzyl-2-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(Cc2ccccc2)C1=O
InChIInChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(16(19)20)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKeyHHGDCDKOTMZAQF-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate (CID 14736413) is tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate?
The InChIKey is HHGDCDKOTMZAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(16(19)20)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate?
tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-2-oxoazepane-1-carboxylate is sourced from PubChem (CID 14736413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).