2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide

C15H21FN4O3 — CID 97477067

IUPAC2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1
InChIInChI=1S/C15H21FN4O3/c1-22-3-2-17-14(21)5-12-4-10-8-20(9-13(10)23-12)15-18-6-11(16)7-19-15/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,17,21)/t10-,12-,13+/m0/s1
InChIKeyQEIJGPHUDZLXBQ-WCFLWFBJSA-N
MW324.36 g/mol
LogP0.36
Rot. Bonds6

About 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 97477067) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID97477067
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Name2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1
InChIInChI=1S/C15H21FN4O3/c1-22-3-2-17-14(21)5-12-4-10-8-20(9-13(10)23-12)15-18-6-11(16)7-19-15/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,17,21)/t10-,12-,13+/m0/s1
InChIKeyQEIJGPHUDZLXBQ-WCFLWFBJSA-N
XLogP0.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155544111
(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97416000
[(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 97514425
N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide
CID 97386639
2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97387659
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 97474860
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97474888
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide
CID 97475581
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97476291
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97476302
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97483270
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97486587

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide (CID 97477067) is 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is QEIJGPHUDZLXBQ-WCFLWFBJSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-22-3-2-17-14(21)5-12-4-10-8-20(9-13(10)23-12)15-18-6-11(16)7-19-15/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,17,21)/t10-,12-,13+/m0/s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 324.36 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 97477067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).