tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate

C12H20FNO3 — CID 71112704

IUPACtert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate
SMILESCC1(F)CCC(=O)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20FNO3/c1-11(2,3)17-10(16)14-8-7-12(4,13)6-5-9(14)15/h5-8H2,1-4H3
InChIKeyKHZVCXQQQZSYHP-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.66
Rot. Bonds

About tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate

tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate (PubChem CID 71112704) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate
PubChem CID71112704
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate
SMILESCC1(F)CCC(=O)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20FNO3/c1-11(2,3)17-10(16)14-8-7-12(4,13)6-5-9(14)15/h5-8H2,1-4H3
InChIKeyKHZVCXQQQZSYHP-UHFFFAOYSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-oxoazepane-1-carboxylate
CID 11424412
Tert-butyl 4-fluoro-4-methylazepane-1-carboxylate
CID 71112702
5-Fluoro-5-methyl-2-oxoazepane-1-carboxylic acid
CID 89264050
Tert-butyl 3-fluoro-5-methylazepane-1-carboxylate
CID 123704512
tert-butyl (5S)-5-fluoro-5-methyl-2-oxoazepane-1-carboxylate
CID 138623920
tert-butyl (3R,5R)-3-fluoro-5-methylazepane-1-carboxylate
CID 164085568
Tert-butyl 5-ethyl-3-fluoro-4-oxoazepane-1-carboxylate
CID 178429966
Tert-butyl 4-fluoro-4-formylazepane-1-carboxylate
CID 105505772
Tert-butyl 4-fluoro-4-(methylcarbamoyl)azepane-1-carboxylate
CID 142816193
Tert-butyl 6,6-difluoro-2-oxo-azepane-1-carboxylate
CID 177793648
Tert-butyl 6-acetyl-3,3-difluoro-azepane-1-carboxylate
CID 177793663
tert-butyl (6S)-6-acetyl-3,3-difluoro-azepane-1-carboxylate
CID 177793664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate (CID 71112704) is tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate is CC1(F)CCC(=O)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate?
The InChIKey is KHZVCXQQQZSYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-11(2,3)17-10(16)14-8-7-12(4,13)6-5-9(14)15/h5-8H2,1-4H3.
What are the key properties of tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate?
tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-5-methyl-2-oxoazepane-1-carboxylate is sourced from PubChem (CID 71112704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).