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

C14H18FN — CID 15818091

IUPAC(3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CC[C@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C14H18FN/c1-16-8-11-4-7-13(14(11)9-16)10-2-5-12(15)6-3-10/h2-3,5-6,11,13-14H,4,7-9H2,1H3/t11-,13+,14+/m0/s1
InChIKeyONLZJKUPPKKNIQ-IACUBPJLSA-N
MW219.30 g/mol
LogP2.88
Rot. Bonds1

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

(3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 15818091) has the molecular formula C14H18FN and a molecular weight of 219.30 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID15818091
Molecular FormulaC14H18FN
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Name(3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CC[C@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C14H18FN/c1-16-8-11-4-7-13(14(11)9-16)10-2-5-12(15)6-3-10/h2-3,5-6,11,13-14H,4,7-9H2,1H3/t11-,13+,14+/m0/s1
InChIKeyONLZJKUPPKKNIQ-IACUBPJLSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 15818091) is (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CN1C[C@@H]2CC[C@H](c3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is ONLZJKUPPKKNIQ-IACUBPJLSA-N. The full InChI is InChI=1S/C14H18FN/c1-16-8-11-4-7-13(14(11)9-16)10-2-5-12(15)6-3-10/h2-3,5-6,11,13-14H,4,7-9H2,1H3/t11-,13+,14+/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 219.30 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(4-fluorophenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 15818091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).