tert-butyl 4-fluoro-4-methylazepane-1-carboxylate

C12H22FNO2 — CID 71112702

IUPACtert-butyl 4-fluoro-4-methylazepane-1-carboxylate
SMILESCC1(F)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22FNO2/c1-11(2,3)16-10(15)14-8-5-6-12(4,13)7-9-14/h5-9H2,1-4H3
InChIKeyOJTVUNZEQVAJKR-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.14
Rot. Bonds

About tert-butyl 4-fluoro-4-methylazepane-1-carboxylate

tert-butyl 4-fluoro-4-methylazepane-1-carboxylate (PubChem CID 71112702) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-methylazepane-1-carboxylate
PubChem CID71112702
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Nametert-butyl 4-fluoro-4-methylazepane-1-carboxylate
SMILESCC1(F)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22FNO2/c1-11(2,3)16-10(15)14-8-5-6-12(4,13)7-9-14/h5-9H2,1-4H3
InChIKeyOJTVUNZEQVAJKR-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl azepane-1-carboxylate
CID 14271589
tert-Butyl 4-cyanoazepane-1-carboxylate
CID 68216777
Tert-butyl 4-(2-aminoethyl)azepane-1-carboxylate
CID 82386717
Tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate
CID 126844908
Tert-butyl 4-(2-bromoethyl)azepane-1-carboxylate
CID 137951539
Tert-butyl 4-(difluoromethyl)azepane-1-carboxylate
CID 164674420
Tert-butyl 4-(trifluoromethyl)azepane-1-carboxylate
CID 172418692
Tert-butyl 3-(trifluoromethyl)azepane-1-carboxylate
CID 172418702
Tert-butyl syn-4-methyl-3-(trifluoromethyl)azepane-1-carboxylate
CID 172418715
Tert-butyl 4-methylazepane-1-carboxylate
CID 58936425
Tert-butyl 4-(tert-butyl)azepane-1-carboxylate
CID 65142547
Tert-butyl 4,4-difluoroazepane-1-carboxylate
CID 58110242

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-methylazepane-1-carboxylate (CID 71112702) is tert-butyl 4-fluoro-4-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-methylazepane-1-carboxylate is CC1(F)CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-methylazepane-1-carboxylate?
The InChIKey is OJTVUNZEQVAJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-11(2,3)16-10(15)14-8-5-6-12(4,13)7-9-14/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-methylazepane-1-carboxylate?
tert-butyl 4-fluoro-4-methylazepane-1-carboxylate has a molecular weight of 231.31 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-methylazepane-1-carboxylate is sourced from PubChem (CID 71112702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).