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

C14H17Cl2N — CID 125470701

IUPAC(3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@H]2CCC[C@@]2(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N/c1-17-8-10-3-2-4-14(10,9-17)11-5-12(15)7-13(16)6-11/h5-7,10H,2-4,8-9H2,1H3/t10-,14-/m1/s1
InChIKeyKXQVOLBRJCPHMW-QMTHXVAHSA-N
MW270.20 g/mol
LogP3.98
Rot. Bonds1

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

(3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 125470701) has the molecular formula C14H17Cl2N and a molecular weight of 270.20 g/mol. Its IUPAC name is (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID125470701
Molecular FormulaC14H17Cl2N
Molecular Weight270.20 g/mol
Exact Mass269.07
IUPAC Name(3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@H]2CCC[C@@]2(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N/c1-17-8-10-3-2-4-14(10,9-17)11-5-12(15)7-13(16)6-11/h5-7,10H,2-4,8-9H2,1H3/t10-,14-/m1/s1
InChIKeyKXQVOLBRJCPHMW-QMTHXVAHSA-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 (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 125470701) is (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is CN1C[C@H]2CCC[C@@]2(c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is KXQVOLBRJCPHMW-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H17Cl2N/c1-17-8-10-3-2-4-14(10,9-17)11-5-12(15)7-13(16)6-11/h5-7,10H,2-4,8-9H2,1H3/t10-,14-/m1/s1.
What are the key properties of (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aS)-3a-(3,5-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 (3aR,6aS)-3a-(3,5-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 125470701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).