tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate

C12H23FN2O2 — CID 126844908

IUPACtert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(CN)CC1
InChIInChI=1S/C12H23FN2O2/c1-11(2,3)17-10(16)15-7-4-5-12(13,9-14)6-8-15/h4-9,14H2,1-3H3
InChIKeyRZYCZJFHVWKUCW-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate

tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate (PubChem CID 126844908) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate
PubChem CID126844908
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Nametert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(CN)CC1
InChIInChI=1S/C12H23FN2O2/c1-11(2,3)17-10(16)15-7-4-5-12(13,9-14)6-8-15/h4-9,14H2,1-3H3
InChIKeyRZYCZJFHVWKUCW-UHFFFAOYSA-N
XLogP2.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate (CID 126844908) is tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(CN)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate?
The InChIKey is RZYCZJFHVWKUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-11(2,3)17-10(16)15-7-4-5-12(13,9-14)6-8-15/h4-9,14H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate?
tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-fluoroazepane-1-carboxylate is sourced from PubChem (CID 126844908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).