(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

C22H32F2N2O6 — CID 172909970

IUPAC(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESO=CO.O=CO.O[C@@H]1C[C@H]2CN(Cc3ccccc3OC(F)F)C[C@H]2C[C@H]1N1CCCC1
InChIInChI=1S/C20H28F2N2O2.2CH2O2/c21-20(22)26-19-6-2-1-5-14(19)11-23-12-15-9-17(24-7-3-4-8-24)18(25)10-16(15)13-23;2*2-1-3/h1-2,5-6,15-18,20,25H,3-4,7-13H2;2*1H,(H,2,3)/t15-,16+,17-,18-;;/m1../s1
InChIKeyHKSFDHDWUPYAMF-FTIUTEDUSA-N
MW458.50 g/mol
LogP2.36
Rot. Bonds5

About (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (PubChem CID 172909970) has the molecular formula C22H32F2N2O6 and a molecular weight of 458.50 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
PubChem CID172909970
Molecular FormulaC22H32F2N2O6
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESO=CO.O=CO.O[C@@H]1C[C@H]2CN(Cc3ccccc3OC(F)F)C[C@H]2C[C@H]1N1CCCC1
InChIInChI=1S/C20H28F2N2O2.2CH2O2/c21-20(22)26-19-6-2-1-5-14(19)11-23-12-15-9-17(24-7-3-4-8-24)18(25)10-16(15)13-23;2*2-1-3/h1-2,5-6,15-18,20,25H,3-4,7-13H2;2*1H,(H,2,3)/t15-,16+,17-,18-;;/m1../s1
InChIKeyHKSFDHDWUPYAMF-FTIUTEDUSA-N
XLogP2.36
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[[2-(difluoromethoxy)phenyl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 133114629
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660698
1-[[2-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 43440909
(3aS,6aR)-2-[[2-(4-piperidin-1-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154919955
1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121437
2-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]acetic acid
CID 62688742
methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112730646
1-[[2-(difluoromethoxy)phenyl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56822095
(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
1-[[2-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351798
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid
CID 172913158
9-[[2-(difluoromethoxy)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916360

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The IUPAC name of (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (CID 172909970) is (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is O=CO.O=CO.O[C@@H]1C[C@H]2CN(Cc3ccccc3OC(F)F)C[C@H]2C[C@H]1N1CCCC1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The InChIKey is HKSFDHDWUPYAMF-FTIUTEDUSA-N. The full InChI is InChI=1S/C20H28F2N2O2.2CH2O2/c21-20(22)26-19-6-2-1-5-14(19)11-23-12-15-9-17(24-7-3-4-8-24)18(25)10-16(15)13-23;2*2-1-3/h1-2,5-6,15-18,20,25H,3-4,7-13H2;2*1H,(H,2,3)/t15-,16+,17-,18-;;/m1../s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
(3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid has a molecular weight of 458.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[[2-(difluoromethoxy)phenyl]methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is sourced from PubChem (CID 172909970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).