tert-butyl 3-fluoro-5-methylazepane-1-carboxylate

C12H22FNO2 — CID 123704512

IUPACtert-butyl 3-fluoro-5-methylazepane-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC(F)C1
InChIInChI=1S/C12H22FNO2/c1-9-5-6-14(8-10(13)7-9)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyXBMHACNDAMXFMR-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.99
Rot. Bonds

About tert-butyl 3-fluoro-5-methylazepane-1-carboxylate

tert-butyl 3-fluoro-5-methylazepane-1-carboxylate (PubChem CID 123704512) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-5-methylazepane-1-carboxylate
PubChem CID123704512
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Nametert-butyl 3-fluoro-5-methylazepane-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC(F)C1
InChIInChI=1S/C12H22FNO2/c1-9-5-6-14(8-10(13)7-9)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyXBMHACNDAMXFMR-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-5-methylazepane-1-carboxylate (CID 123704512) is tert-butyl 3-fluoro-5-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-5-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-5-methylazepane-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)CC(F)C1.
What is the InChIKey of tert-butyl 3-fluoro-5-methylazepane-1-carboxylate?
The InChIKey is XBMHACNDAMXFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-9-5-6-14(8-10(13)7-9)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-5-methylazepane-1-carboxylate?
tert-butyl 3-fluoro-5-methylazepane-1-carboxylate has a molecular weight of 231.31 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-5-methylazepane-1-carboxylate is sourced from PubChem (CID 123704512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).