(2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile

C15H17N3O — CID 118508531

IUPAC(2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
SMILESN#C[C@@H]1CCC2CN1C(=O)N2CCc1ccccc1
InChIInChI=1S/C15H17N3O/c16-10-13-6-7-14-11-18(13)15(19)17(14)9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-9,11H2/t13-,14?/m0/s1
InChIKeyREKYZXOOQMLROC-LSLKUGRBSA-N
MW255.32 g/mol
LogP2.02
Rot. Bonds3

About (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile

(2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile (PubChem CID 118508531) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
PubChem CID118508531
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
SMILESN#C[C@@H]1CCC2CN1C(=O)N2CCc1ccccc1
InChIInChI=1S/C15H17N3O/c16-10-13-6-7-14-11-18(13)15(19)17(14)9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-9,11H2/t13-,14?/m0/s1
InChIKeyREKYZXOOQMLROC-LSLKUGRBSA-N
XLogP2.02
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The IUPAC name of (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile (CID 118508531) is (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile.
What is the SMILES notation for (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The canonical SMILES for (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile is N#C[C@@H]1CCC2CN1C(=O)N2CCc1ccccc1.
What is the InChIKey of (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The InChIKey is REKYZXOOQMLROC-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H17N3O/c16-10-13-6-7-14-11-18(13)15(19)17(14)9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-9,11H2/t13-,14?/m0/s1.
What are the key properties of (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
(2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile is sourced from PubChem (CID 118508531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).