[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone

C14H16ClFN2O — CID 99823408

IUPAC[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone
SMILESN[C@@H]1CC[C@@H]2CN(C(=O)c3cccc(Cl)c3F)C[C@H]21
InChIInChI=1S/C14H16ClFN2O/c15-11-3-1-2-9(13(11)16)14(19)18-6-8-4-5-12(17)10(8)7-18/h1-3,8,10,12H,4-7,17H2/t8-,10-,12-/m1/s1
InChIKeyIUGMZAASTARHHW-HLUHBDAQSA-N
MW282.75 g/mol
LogP2.29
Rot. Bonds1

About [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone

[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone (PubChem CID 99823408) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone
PubChem CID99823408
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone
SMILESN[C@@H]1CC[C@@H]2CN(C(=O)c3cccc(Cl)c3F)C[C@H]21
InChIInChI=1S/C14H16ClFN2O/c15-11-3-1-2-9(13(11)16)14(19)18-6-8-4-5-12(17)10(8)7-18/h1-3,8,10,12H,4-7,17H2/t8-,10-,12-/m1/s1
InChIKeyIUGMZAASTARHHW-HLUHBDAQSA-N
XLogP2.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone?
The IUPAC name of [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone (CID 99823408) is [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone?
The canonical SMILES for [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone is N[C@@H]1CC[C@@H]2CN(C(=O)c3cccc(Cl)c3F)C[C@H]21.
What is the InChIKey of [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone?
The InChIKey is IUGMZAASTARHHW-HLUHBDAQSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c15-11-3-1-2-9(13(11)16)14(19)18-6-8-4-5-12(17)10(8)7-18/h1-3,8,10,12H,4-7,17H2/t8-,10-,12-/m1/s1.
What are the key properties of [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone?
[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone has a molecular weight of 282.75 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-chloro-2-fluorophenyl)methanone is sourced from PubChem (CID 99823408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).