[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone

C25H28ClNO3 — CID 110138732

IUPAC[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
SMILESO=C(N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C25H28ClNO3/c26-20-9-7-19(8-10-20)25(12-14-29-15-13-25)24(28)27-16-18-6-11-23(22(18)17-27)30-21-4-2-1-3-5-21/h1-5,7-10,18,22-23H,6,11-17H2/t18-,22+,23-/m0/s1
InChIKeyPFTOGXYZFPRBCU-NMNUPHIUSA-N
MW425.96 g/mol
LogP4.70
Rot. Bonds4

About [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone

[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone (PubChem CID 110138732) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
PubChem CID110138732
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
SMILESO=C(N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C25H28ClNO3/c26-20-9-7-19(8-10-20)25(12-14-29-15-13-25)24(28)27-16-18-6-11-23(22(18)17-27)30-21-4-2-1-3-5-21/h1-5,7-10,18,22-23H,6,11-17H2/t18-,22+,23-/m0/s1
InChIKeyPFTOGXYZFPRBCU-NMNUPHIUSA-N
XLogP4.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The IUPAC name of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone (CID 110138732) is [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The canonical SMILES for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone is O=C(N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone?
The InChIKey is PFTOGXYZFPRBCU-NMNUPHIUSA-N. The full InChI is InChI=1S/C25H28ClNO3/c26-20-9-7-19(8-10-20)25(12-14-29-15-13-25)24(28)27-16-18-6-11-23(22(18)17-27)30-21-4-2-1-3-5-21/h1-5,7-10,18,22-23H,6,11-17H2/t18-,22+,23-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone?
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone has a molecular weight of 425.96 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 110138732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).