2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C15H17FN2O2 — CID 114512255

IUPAC2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(Cc3cc(F)ccc3N)C(=O)C2C1
InChIInChI=1S/C15H17FN2O2/c1-8-4-11-12(5-8)15(20)18(14(11)19)7-9-6-10(16)2-3-13(9)17/h2-3,6,8,11-12H,4-5,7,17H2,1H3
InChIKeyCHWUSKBACSXJGW-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.94
Rot. Bonds2

About 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512255) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512255
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(Cc3cc(F)ccc3N)C(=O)C2C1
InChIInChI=1S/C15H17FN2O2/c1-8-4-11-12(5-8)15(20)18(14(11)19)7-9-6-10(16)2-3-13(9)17/h2-3,6,8,11-12H,4-5,7,17H2,1H3
InChIKeyCHWUSKBACSXJGW-UHFFFAOYSA-N
XLogP1.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.94
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 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512255) is 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(Cc3cc(F)ccc3N)C(=O)C2C1.
What is the InChIKey of 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is CHWUSKBACSXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-8-4-11-12(5-8)15(20)18(14(11)19)7-9-6-10(16)2-3-13(9)17/h2-3,6,8,11-12H,4-5,7,17H2,1H3.
What are the key properties of 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 276.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-fluorophenyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).