4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol

C21H23F2NO3 — CID 118981739

IUPAC4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
SMILESOc1ccc(C(O)CN2C[C@H]3CC(Oc4ccc(F)c(F)c4)C[C@H]3C2)cc1
InChIInChI=1S/C21H23F2NO3/c22-19-6-5-17(9-20(19)23)27-18-7-14-10-24(11-15(14)8-18)12-21(26)13-1-3-16(25)4-2-13/h1-6,9,14-15,18,21,25-26H,7-8,10-12H2/t14-,15+,18?,21?
InChIKeyRFMQELXSBUQROF-CHLRHJHGSA-N
MW375.42 g/mol
LogP3.49
Rot. Bonds5

About 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol

4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol (PubChem CID 118981739) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
PubChem CID118981739
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
SMILESOc1ccc(C(O)CN2C[C@H]3CC(Oc4ccc(F)c(F)c4)C[C@H]3C2)cc1
InChIInChI=1S/C21H23F2NO3/c22-19-6-5-17(9-20(19)23)27-18-7-14-10-24(11-15(14)8-18)12-21(26)13-1-3-16(25)4-2-13/h1-6,9,14-15,18,21,25-26H,7-8,10-12H2/t14-,15+,18?,21?
InChIKeyRFMQELXSBUQROF-CHLRHJHGSA-N
XLogP3.49
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
The IUPAC name of 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol (CID 118981739) is 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol.
What is the SMILES notation for 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
The canonical SMILES for 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol is Oc1ccc(C(O)CN2C[C@H]3CC(Oc4ccc(F)c(F)c4)C[C@H]3C2)cc1.
What is the InChIKey of 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
The InChIKey is RFMQELXSBUQROF-CHLRHJHGSA-N. The full InChI is InChI=1S/C21H23F2NO3/c22-19-6-5-17(9-20(19)23)27-18-7-14-10-24(11-15(14)8-18)12-21(26)13-1-3-16(25)4-2-13/h1-6,9,14-15,18,21,25-26H,7-8,10-12H2/t14-,15+,18?,21?.
What are the key properties of 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol?
4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol has a molecular weight of 375.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol is sourced from PubChem (CID 118981739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).