[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid

C20H26ClFN2O4 — CID 172911109

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid
SMILESO=C(c1ccc(Cl)cc1F)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1.O=CO
InChIInChI=1S/C19H24ClFN2O2.CH2O2/c20-14-3-4-15(16(21)9-14)19(25)23-10-12-7-17(22-5-1-2-6-22)18(24)8-13(12)11-23;2-1-3/h3-4,9,12-13,17-18,24H,1-2,5-8,10-11H2;1H,(H,2,3)/t12-,13+,17-,18-;/m1./s1
InChIKeyGAFQTIHAGIMMOU-LBFIHCRWSA-N
MW412.89 g/mol
LogP2.49
Rot. Bonds2

About [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid (PubChem CID 172911109) has the molecular formula C20H26ClFN2O4 and a molecular weight of 412.89 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid
PubChem CID172911109
Molecular FormulaC20H26ClFN2O4
Molecular Weight412.89 g/mol
Exact Mass412.16
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid
SMILESO=C(c1ccc(Cl)cc1F)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1.O=CO
InChIInChI=1S/C19H24ClFN2O2.CH2O2/c20-14-3-4-15(16(21)9-14)19(25)23-10-12-7-17(22-5-1-2-6-22)18(24)8-13(12)11-23;2-1-3/h3-4,9,12-13,17-18,24H,1-2,5-8,10-11H2;1H,(H,2,3)/t12-,13+,17-,18-;/m1./s1
InChIKeyGAFQTIHAGIMMOU-LBFIHCRWSA-N
XLogP2.49
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid (CID 172911109) is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid is O=C(c1ccc(Cl)cc1F)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1.O=CO.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid?
The InChIKey is GAFQTIHAGIMMOU-LBFIHCRWSA-N. The full InChI is InChI=1S/C19H24ClFN2O2.CH2O2/c20-14-3-4-15(16(21)9-14)19(25)23-10-12-7-17(22-5-1-2-6-22)18(24)8-13(12)11-23;2-1-3/h3-4,9,12-13,17-18,24H,1-2,5-8,10-11H2;1H,(H,2,3)/t12-,13+,17-,18-;/m1./s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid?
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid has a molecular weight of 412.89 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid is sourced from PubChem (CID 172911109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).