(1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C15H20N2O2 — CID 135090880

IUPAC(1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(CCc1ccccc1)C2
InChIInChI=1S/C15H20N2O2/c18-15-13-8-17(9-14(16-15)11-19-10-13)7-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,18)/t13-,14+/m1/s1
InChIKeyPLLHNFKXAGZVOS-KGLIPLIRSA-N
MW260.34 g/mol
LogP0.68
Rot. Bonds3

About (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135090880) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135090880
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(CCc1ccccc1)C2
InChIInChI=1S/C15H20N2O2/c18-15-13-8-17(9-14(16-15)11-19-10-13)7-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,18)/t13-,14+/m1/s1
InChIKeyPLLHNFKXAGZVOS-KGLIPLIRSA-N
XLogP0.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135090880) is (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(CCc1ccccc1)C2.
What is the InChIKey of (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is PLLHNFKXAGZVOS-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15-13-8-17(9-14(16-15)11-19-10-13)7-6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,18)/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 260.34 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(2-phenylethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135090880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).