(6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C14H17Cl2N — CID 70870840

IUPAC(6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCCC2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N/c1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-,14?/m0/s1
InChIKeyRCJIOMDJRBCHJE-ZSOXZCCMSA-N
MW270.20 g/mol
LogP3.98
Rot. Bonds1

About (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 70870840) has the molecular formula C14H17Cl2N and a molecular weight of 270.20 g/mol. Its IUPAC name is (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID70870840
Molecular FormulaC14H17Cl2N
Molecular Weight270.20 g/mol
Exact Mass269.07
IUPAC Name(6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CCCC2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N/c1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-,14?/m0/s1
InChIKeyRCJIOMDJRBCHJE-ZSOXZCCMSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 70870840) is (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is CN1C[C@@H]2CCCC2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is RCJIOMDJRBCHJE-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H17Cl2N/c1-17-8-11-3-2-6-14(11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-,14?/m0/s1.
What are the key properties of (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 270.20 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 70870840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).