2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone

C16H21FN4O3 — CID 97486999

IUPAC2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1)N1CCOCC1
InChIInChI=1S/C16H21FN4O3/c17-12-7-18-16(19-8-12)21-9-11-5-13(24-14(11)10-21)6-15(22)20-1-3-23-4-2-20/h7-8,11,13-14H,1-6,9-10H2/t11-,13+,14+/m0/s1
InChIKeySJVODKQUCAONQV-IACUBPJLSA-N
MW336.37 g/mol
LogP0.46
Rot. Bonds3

About 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone

2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone (PubChem CID 97486999) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
PubChem CID97486999
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1)N1CCOCC1
InChIInChI=1S/C16H21FN4O3/c17-12-7-18-16(19-8-12)21-9-11-5-13(24-14(11)10-21)6-15(22)20-1-3-23-4-2-20/h7-8,11,13-14H,1-6,9-10H2/t11-,13+,14+/m0/s1
InChIKeySJVODKQUCAONQV-IACUBPJLSA-N
XLogP0.46
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

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;2,2,2-trifluoroacetic acid
CID 171693181
[(1S,5R,6S)-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 155544111
2-[(2R,3aS,6aS)-5-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-pyrrolidin-1-ylethanone
CID 155879144
[(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 124813569
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanone
CID 172891059
[4-(5-fluoropyrimidin-2-yl)morpholin-2-yl]methanol
CID 115750247
4-[[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]methyl]morpholine
CID 126856400
2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431381
2-[(2S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155840507
[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 171695621
[(2R,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023127
[(2S,3aS,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155860352

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(2R,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 97486999) is 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone is O=C(C[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1)N1CCOCC1.
What is the InChIKey of 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is SJVODKQUCAONQV-IACUBPJLSA-N. The full InChI is InChI=1S/C16H21FN4O3/c17-12-7-18-16(19-8-12)21-9-11-5-13(24-14(11)10-21)6-15(22)20-1-3-23-4-2-20/h7-8,11,13-14H,1-6,9-10H2/t11-,13+,14+/m0/s1.
What are the key properties of 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone?
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 336.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 97486999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).