tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate

C13H25FN2O2 — CID 91578087

IUPACtert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate
SMILESCN1CCC(CNC(=O)OC(C)(C)C)CC(F)C1
InChIInChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)15-8-10-5-6-16(4)9-11(14)7-10/h10-11H,5-9H2,1-4H3,(H,15,17)
InChIKeyCKQNWGWTJFRAJH-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate

tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate (PubChem CID 91578087) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate
PubChem CID91578087
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Nametert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate
SMILESCN1CCC(CNC(=O)OC(C)(C)C)CC(F)C1
InChIInChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)15-8-10-5-6-16(4)9-11(14)7-10/h10-11H,5-9H2,1-4H3,(H,15,17)
InChIKeyCKQNWGWTJFRAJH-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate (CID 91578087) is tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate is CN1CCC(CNC(=O)OC(C)(C)C)CC(F)C1.
What is the InChIKey of tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate?
The InChIKey is CKQNWGWTJFRAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)15-8-10-5-6-16(4)9-11(14)7-10/h10-11H,5-9H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate?
tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate has a molecular weight of 260.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate is sourced from PubChem (CID 91578087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).