(3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid

C18H25F2NO4 — CID 166599645

IUPAC(3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid
SMILESCOc1ccc(F)c(F)c1CN(C)C1C[C@H]2CC(O)C[C@H]2C1.O=CO
InChIInChI=1S/C17H23F2NO2.CH2O2/c1-20(12-5-10-7-13(21)8-11(10)6-12)9-14-16(22-2)4-3-15(18)17(14)19;2-1-3/h3-4,10-13,21H,5-9H2,1-2H3;1H,(H,2,3)/t10-,11+,12?,13?;
InChIKeyMEGPRTXRFHAUKX-IVZGQEPRSA-N
MW357.40 g/mol
LogP2.66
Rot. Bonds4

About (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid

(3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid (PubChem CID 166599645) has the molecular formula C18H25F2NO4 and a molecular weight of 357.40 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid
PubChem CID166599645
Molecular FormulaC18H25F2NO4
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name(3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid
SMILESCOc1ccc(F)c(F)c1CN(C)C1C[C@H]2CC(O)C[C@H]2C1.O=CO
InChIInChI=1S/C17H23F2NO2.CH2O2/c1-20(12-5-10-7-13(21)8-11(10)6-12)9-14-16(22-2)4-3-15(18)17(14)19;2-1-3/h3-4,10-13,21H,5-9H2,1-2H3;1H,(H,2,3)/t10-,11+,12?,13?;
InChIKeyMEGPRTXRFHAUKX-IVZGQEPRSA-N
XLogP2.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.66
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,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid?
The IUPAC name of (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid (CID 166599645) is (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid.
What is the SMILES notation for (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid?
The canonical SMILES for (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid is COc1ccc(F)c(F)c1CN(C)C1C[C@H]2CC(O)C[C@H]2C1.O=CO.
What is the InChIKey of (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid?
The InChIKey is MEGPRTXRFHAUKX-IVZGQEPRSA-N. The full InChI is InChI=1S/C17H23F2NO2.CH2O2/c1-20(12-5-10-7-13(21)8-11(10)6-12)9-14-16(22-2)4-3-15(18)17(14)19;2-1-3/h3-4,10-13,21H,5-9H2,1-2H3;1H,(H,2,3)/t10-,11+,12?,13?;.
What are the key properties of (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid?
(3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid has a molecular weight of 357.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2,3-difluoro-6-methoxyphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;formic acid is sourced from PubChem (CID 166599645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).