(2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

C15H17N3O — CID 140698291

IUPAC(2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILES[C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2CCc1ccccc1
InChIInChI=1S/C15H17N3O/c1-16-14-8-7-13-11-18(14)15(19)17(13)10-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2/t13-,14+/m1/s1
InChIKeyURQYJODPPVZLAY-KGLIPLIRSA-N
MW255.32 g/mol
LogP2.37
Rot. Bonds3

About (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

(2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 140698291) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID140698291
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILES[C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2CCc1ccccc1
InChIInChI=1S/C15H17N3O/c1-16-14-8-7-13-11-18(14)15(19)17(13)10-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2/t13-,14+/m1/s1
InChIKeyURQYJODPPVZLAY-KGLIPLIRSA-N
XLogP2.37
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

Azaprocin
CID 6433185
3,8-Diazabicyclo(3.2.1)octane, 8-cinnamyl-3-propionyl-
CID 6433297
(4-isopropylpiperazin-1-yl)(4-phenyl-5,6-dihydropyridin-1(2H)-yl)methanone
CID 44418499
3-Benzyl-1-ethyl-4-phenylimidazolidin-2-one
CID 57000
3-Benzyl-4-phenyl-1-(propan-2-yl)imidazolidin-2-one
CID 57001
3,8-Diazabicyclo(3.2.1)octane, 3-(3'-(phenyl)propyl)-8-propionyl-
CID 115559
3,8-Diazabicyclo(3.2.1)octane, 3-phenethyl-8-propionyl-
CID 115606
3,8-Diazabicyclo(3.2.1)octane, 3-cinnamylmethyl-8-propionyl-
CID 6434795
3,8-Diazabicyclo(3.2.1)octane, 3-(5-phenyl-2,4-pentadienyl)-8-propionyl-
CID 6436937
3,8-Diazabicyclo(3.2.1)octane, 3-(2-methyl-3-phenylallyl)-8-propionyl-
CID 6436938
3,8-Diazabicyclo(3.2.1)octane, 3-(4-phenyl-3-butenyl)-8-propionyl-, hydrochloride
CID 6444499
1-[3-(3-Phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 9942

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 140698291) is (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is [C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2CCc1ccccc1.
What is the InChIKey of (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is URQYJODPPVZLAY-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H17N3O/c1-16-14-8-7-13-11-18(14)15(19)17(13)10-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2/t13-,14+/m1/s1.
What are the key properties of (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 255.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 140698291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).