(1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H14N2O2 — CID 58634076

IUPAC(1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)C2(C)c1cccc(N)c1
InChIInChI=1S/C13H14N2O2/c1-13(7-4-3-5-8(14)6-7)9-10(13)12(17)15(2)11(9)16/h3-6,9-10H,14H2,1-2H3/t9-,10+,13?
InChIKeyHEFCDOXZZRSFMU-HWYHXSKPSA-N
MW230.27 g/mol
LogP0.77
Rot. Bonds1

About (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

(1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 58634076) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID58634076
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)C2(C)c1cccc(N)c1
InChIInChI=1S/C13H14N2O2/c1-13(7-4-3-5-8(14)6-7)9-10(13)12(17)15(2)11(9)16/h3-6,9-10H,14H2,1-2H3/t9-,10+,13?
InChIKeyHEFCDOXZZRSFMU-HWYHXSKPSA-N
XLogP0.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 58634076) is (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CN1C(=O)[C@@H]2[C@H](C1=O)C2(C)c1cccc(N)c1.
What is the InChIKey of (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is HEFCDOXZZRSFMU-HWYHXSKPSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-13(7-4-3-5-8(14)6-7)9-10(13)12(17)15(2)11(9)16/h3-6,9-10H,14H2,1-2H3/t9-,10+,13?.
What are the key properties of (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 230.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 58634076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).