(3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H26F2N2O — CID 172655215

IUPAC(3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2C[C@H]1N1CCCC1
InChIInChI=1S/C19H26F2N2O/c20-16-4-3-13(7-17(16)21)10-22-11-14-8-18(23-5-1-2-6-23)19(24)9-15(14)12-22/h3-4,7,14-15,18-19,24H,1-2,5-6,8-12H2/t14-,15+,18-,19-/m1/s1
InChIKeyJRHAUNMCBXTJNZ-WTLGNFPFSA-N
MW336.43 g/mol
LogP2.63
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172655215) has the molecular formula C19H26F2N2O and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172655215
Molecular FormulaC19H26F2N2O
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2C[C@H]1N1CCCC1
InChIInChI=1S/C19H26F2N2O/c20-16-4-3-13(7-17(16)21)10-22-11-14-8-18(23-5-1-2-6-23)19(24)9-15(14)12-22/h3-4,7,14-15,18-19,24H,1-2,5-6,8-12H2/t14-,15+,18-,19-/m1/s1
InChIKeyJRHAUNMCBXTJNZ-WTLGNFPFSA-N
XLogP2.63
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172655215) is (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3ccc(F)c(F)c3)C[C@H]2C[C@H]1N1CCCC1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is JRHAUNMCBXTJNZ-WTLGNFPFSA-N. The full InChI is InChI=1S/C19H26F2N2O/c20-16-4-3-13(7-17(16)21)10-22-11-14-8-18(23-5-1-2-6-23)19(24)9-15(14)12-22/h3-4,7,14-15,18-19,24H,1-2,5-6,8-12H2/t14-,15+,18-,19-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 336.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172655215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).