(3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid

C24H38N2O7 — CID 154921317

IUPAC(3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
SMILESO=CO.O=CO.OC1C[C@@H]2CN(Cc3cccc(OCCCCN4CCOCC4)c3)C[C@@H]2C1
InChIInChI=1S/C22H34N2O3.2CH2O2/c25-21-13-19-16-24(17-20(19)14-21)15-18-4-3-5-22(12-18)27-9-2-1-6-23-7-10-26-11-8-23;2*2-1-3/h3-5,12,19-21,25H,1-2,6-11,13-17H2;2*1H,(H,2,3)/t19-,20+,21?;;
InChIKeyVKKRWMFTPHZZEC-PZLSKONFSA-N
MW466.58 g/mol
LogP1.78
Rot. Bonds8

About (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid

(3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid (PubChem CID 154921317) has the molecular formula C24H38N2O7 and a molecular weight of 466.58 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
PubChem CID154921317
Molecular FormulaC24H38N2O7
Molecular Weight466.58 g/mol
Exact Mass466.27
IUPAC Name(3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
SMILESO=CO.O=CO.OC1C[C@@H]2CN(Cc3cccc(OCCCCN4CCOCC4)c3)C[C@@H]2C1
InChIInChI=1S/C22H34N2O3.2CH2O2/c25-21-13-19-16-24(17-20(19)14-21)15-18-4-3-5-22(12-18)27-9-2-1-6-23-7-10-26-11-8-23;2*2-1-3/h3-5,12,19-21,25H,1-2,6-11,13-17H2;2*1H,(H,2,3)/t19-,20+,21?;;
InChIKeyVKKRWMFTPHZZEC-PZLSKONFSA-N
XLogP1.78
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid with MolForge

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Related Compounds

4-[2-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethyl]morpholine
CID 77084965
4-[2-[3-[[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenoxy]ethyl]morpholine
CID 133117277
1-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 77093940
1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 91839442
2-[3-(morpholin-4-ylmethyl)phenoxy]acetaldehyde
CID 54183396
4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine
CID 99928489
[3-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 7164622
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
4-[2-[3-[[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methyl]phenoxy]ethyl]morpholine
CID 99926332
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid?
The IUPAC name of (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid (CID 154921317) is (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid is O=CO.O=CO.OC1C[C@@H]2CN(Cc3cccc(OCCCCN4CCOCC4)c3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid?
The InChIKey is VKKRWMFTPHZZEC-PZLSKONFSA-N. The full InChI is InChI=1S/C22H34N2O3.2CH2O2/c25-21-13-19-16-24(17-20(19)14-21)15-18-4-3-5-22(12-18)27-9-2-1-6-23-7-10-26-11-8-23;2*2-1-3/h3-5,12,19-21,25H,1-2,6-11,13-17H2;2*1H,(H,2,3)/t19-,20+,21?;;.
What are the key properties of (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid?
(3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid has a molecular weight of 466.58 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid is sourced from PubChem (CID 154921317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).