(3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C21H25FN2O3 — CID 118297733

IUPAC(3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESOc1ccc(C(O)CN2C[C@@H]3CC(O)(Cc4ccccc4F)C[C@@H]3C2)nc1
InChIInChI=1S/C21H25FN2O3/c22-18-4-2-1-3-14(18)7-21(27)8-15-11-24(12-16(15)9-21)13-20(26)19-6-5-17(25)10-23-19/h1-6,10,15-16,20,25-27H,7-9,11-13H2/t15-,16+,20?,21?
InChIKeyAZLDSEZCQWHGHA-XBLGPDGASA-N
MW372.44 g/mol
LogP2.28
Rot. Bonds5

About (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

(3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 118297733) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID118297733
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESOc1ccc(C(O)CN2C[C@@H]3CC(O)(Cc4ccccc4F)C[C@@H]3C2)nc1
InChIInChI=1S/C21H25FN2O3/c22-18-4-2-1-3-14(18)7-21(27)8-15-11-24(12-16(15)9-21)13-20(26)19-6-5-17(25)10-23-19/h1-6,10,15-16,20,25-27H,7-9,11-13H2/t15-,16+,20?,21?
InChIKeyAZLDSEZCQWHGHA-XBLGPDGASA-N
XLogP2.28
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 118297733) is (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is Oc1ccc(C(O)CN2C[C@@H]3CC(O)(Cc4ccccc4F)C[C@@H]3C2)nc1.
What is the InChIKey of (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is AZLDSEZCQWHGHA-XBLGPDGASA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-18-4-2-1-3-14(18)7-21(27)8-15-11-24(12-16(15)9-21)13-20(26)19-6-5-17(25)10-23-19/h1-6,10,15-16,20,25-27H,7-9,11-13H2/t15-,16+,20?,21?.
What are the key properties of (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 372.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-fluorophenyl)methyl]-2-[2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 118297733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).