1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone

C19H27FN2O3S — CID 137335328

IUPAC1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC2CN(CCCOc3ccc(F)cc3)CC2(CO)C1
InChIInChI=1S/C19H27FN2O3S/c1-26-11-18(24)22-10-15-9-21(12-19(15,13-22)14-23)7-2-8-25-17-5-3-16(20)4-6-17/h3-6,15,23H,2,7-14H2,1H3
InChIKeyLEADUSURAWEYQP-UHFFFAOYSA-N
MW382.50 g/mol
LogP1.71
Rot. Bonds8

About 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone

1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone (PubChem CID 137335328) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone
PubChem CID137335328
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Name1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC2CN(CCCOc3ccc(F)cc3)CC2(CO)C1
InChIInChI=1S/C19H27FN2O3S/c1-26-11-18(24)22-10-15-9-21(12-19(15,13-22)14-23)7-2-8-25-17-5-3-16(20)4-6-17/h3-6,15,23H,2,7-14H2,1H3
InChIKeyLEADUSURAWEYQP-UHFFFAOYSA-N
XLogP1.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone with MolForge

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Related Compounds

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CID 64616475
1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone
CID 138377659
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 138387821
4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide
CID 137338047
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
1-[3-(4-fluorophenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681363
1-(3,4-dimethylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 110707653
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 72871021
[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 51924438

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone (CID 137335328) is 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone is CSCC(=O)N1CC2CN(CCCOc3ccc(F)cc3)CC2(CO)C1.
What is the InChIKey of 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone?
The InChIKey is LEADUSURAWEYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3S/c1-26-11-18(24)22-10-15-9-21(12-19(15,13-22)14-23)7-2-8-25-17-5-3-16(20)4-6-17/h3-6,15,23H,2,7-14H2,1H3.
What are the key properties of 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone?
1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone has a molecular weight of 382.50 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-fluorophenoxy)propyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 137335328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).