(3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C14H17Cl2NO — CID 56953452

IUPAC(3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCO[C@H]1C[C@@H]2CNC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2NO/c1-18-11-4-10-7-17-8-14(10,6-11)9-2-3-12(15)13(16)5-9/h2-3,5,10-11,17H,4,6-8H2,1H3/t10-,11+,14-/m1/s1
InChIKeyZMOWXXIASJXPNN-UHIISALHSA-N
MW286.20 g/mol
LogP3.26
Rot. Bonds2

About (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 56953452) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID56953452
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name(3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCO[C@H]1C[C@@H]2CNC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2NO/c1-18-11-4-10-7-17-8-14(10,6-11)9-2-3-12(15)13(16)5-9/h2-3,5,10-11,17H,4,6-8H2,1H3/t10-,11+,14-/m1/s1
InChIKeyZMOWXXIASJXPNN-UHIISALHSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 56953452) is (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CO[C@H]1C[C@@H]2CNC[C@@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is ZMOWXXIASJXPNN-UHIISALHSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-18-11-4-10-7-17-8-14(10,6-11)9-2-3-12(15)13(16)5-9/h2-3,5,10-11,17H,4,6-8H2,1H3/t10-,11+,14-/m1/s1.
What are the key properties of (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 286.20 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-3a-(3,4-dichlorophenyl)-5-methoxy-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 56953452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).