4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane

C11H22N2O — CID 79384136

IUPAC4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane
SMILESCC1NCCC1CN1CCCOCC1
InChIInChI=1S/C11H22N2O/c1-10-11(3-4-12-10)9-13-5-2-7-14-8-6-13/h10-12H,2-9H2,1H3
InChIKeyYAICWVKJWXPEQM-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.71
Rot. Bonds2

About 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane

4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane (PubChem CID 79384136) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane
PubChem CID79384136
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane
SMILESCC1NCCC1CN1CCCOCC1
InChIInChI=1S/C11H22N2O/c1-10-11(3-4-12-10)9-13-5-2-7-14-8-6-13/h10-12H,2-9H2,1H3
InChIKeyYAICWVKJWXPEQM-UHFFFAOYSA-N
XLogP0.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane (CID 79384136) is 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane is CC1NCCC1CN1CCCOCC1.
What is the InChIKey of 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane?
The InChIKey is YAICWVKJWXPEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10-11(3-4-12-10)9-13-5-2-7-14-8-6-13/h10-12H,2-9H2,1H3.
What are the key properties of 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane?
4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane has a molecular weight of 198.31 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpyrrolidin-3-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 79384136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).