(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane

C12H16N2 — CID 135297088

IUPAC(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESCc1ccc(N2C[C@H]3CNCC32)cc1
InChIInChI=1S/C12H16N2/c1-9-2-4-11(5-3-9)14-8-10-6-13-7-12(10)14/h2-5,10,12-13H,6-8H2,1H3/t10-,12?/m1/s1
InChIKeyPRTPFGMGWGAJEC-RWANSRKNSA-N
MW188.27 g/mol
LogP1.40
Rot. Bonds1

About (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane

(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 135297088) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane
PubChem CID135297088
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESCc1ccc(N2C[C@H]3CNCC32)cc1
InChIInChI=1S/C12H16N2/c1-9-2-4-11(5-3-9)14-8-10-6-13-7-12(10)14/h2-5,10,12-13H,6-8H2,1H3/t10-,12?/m1/s1
InChIKeyPRTPFGMGWGAJEC-RWANSRKNSA-N
XLogP1.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane (CID 135297088) is (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane is Cc1ccc(N2C[C@H]3CNCC32)cc1.
What is the InChIKey of (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is PRTPFGMGWGAJEC-RWANSRKNSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-2-4-11(5-3-9)14-8-10-6-13-7-12(10)14/h2-5,10,12-13H,6-8H2,1H3/t10-,12?/m1/s1.
What are the key properties of (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane?
(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 188.27 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 135297088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).