[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone

C13H16N2O — CID 130315831

IUPAC[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CN[C@H]3C2)cc1
InChIInChI=1S/C13H16N2O/c1-9-2-4-10(5-3-9)13(16)15-7-11-6-14-12(11)8-15/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyRHHIZGCKKGXDGX-NEPJUHHUSA-N
MW216.28 g/mol
LogP1.04
Rot. Bonds1

About [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone

[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone (PubChem CID 130315831) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone
PubChem CID130315831
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CN[C@H]3C2)cc1
InChIInChI=1S/C13H16N2O/c1-9-2-4-10(5-3-9)13(16)15-7-11-6-14-12(11)8-15/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyRHHIZGCKKGXDGX-NEPJUHHUSA-N
XLogP1.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-ethylphenyl)methanone
CID 121451763
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazol-5-yl-(4-methylphenyl)methanone
CID 131648663
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylphenyl)methanone
CID 121451670
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
ethane;formic acid;(3-methylazetidin-1-yl)-(4-methylphenyl)methanone
CID 177155026
(4-methylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259067
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 43603913
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone (CID 130315831) is [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2C[C@H]3CN[C@H]3C2)cc1.
What is the InChIKey of [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone?
The InChIKey is RHHIZGCKKGXDGX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-2-4-10(5-3-9)13(16)15-7-11-6-14-12(11)8-15/h2-5,11-12,14H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone?
[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone has a molecular weight of 216.28 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 130315831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).