5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one

C14H24N2O2 — CID 22984934

IUPAC5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(CC2CCOCC2)C1=O
InChIInChI=1S/C14H24N2O2/c1-15-13-7-11-6-12(11)9-16(14(13)17)8-10-2-4-18-5-3-10/h10-13,15H,2-9H2,1H3
InChIKeyNHFWTLQTVOMAKR-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.87
Rot. Bonds3

About 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one

5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 22984934) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID22984934
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(CC2CCOCC2)C1=O
InChIInChI=1S/C14H24N2O2/c1-15-13-7-11-6-12(11)9-16(14(13)17)8-10-2-4-18-5-3-10/h10-13,15H,2-9H2,1H3
InChIKeyNHFWTLQTVOMAKR-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (CID 22984934) is 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(CC2CCOCC2)C1=O.
What is the InChIKey of 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is NHFWTLQTVOMAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-15-13-7-11-6-12(11)9-16(14(13)17)8-10-2-4-18-5-3-10/h10-13,15H,2-9H2,1H3.
What are the key properties of 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 252.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-(oxan-4-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 22984934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).