2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone

C17H23FN4O3 — CID 97419976

IUPAC2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1)N1CCCC1
InChIInChI=1S/C17H23FN4O3/c18-13-8-19-16(20-9-13)22-6-3-17(12-22)7-14(10-25-17)24-11-15(23)21-4-1-2-5-21/h8-9,14H,1-7,10-12H2/t14-,17+/m1/s1
InChIKeyVWZZFAMGHGMENX-PBHICJAKSA-N
MW350.39 g/mol
LogP0.99
Rot. Bonds4

About 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97419976) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID97419976
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Name2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1)N1CCCC1
InChIInChI=1S/C17H23FN4O3/c18-13-8-19-16(20-9-13)22-6-3-17(12-22)7-14(10-25-17)24-11-15(23)21-4-1-2-5-21/h8-9,14H,1-7,10-12H2/t14-,17+/m1/s1
InChIKeyVWZZFAMGHGMENX-PBHICJAKSA-N
XLogP0.99
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide
CID 97476911
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696569
(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852021
8-(5-fluoropyrimidin-2-yl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171696400
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421443
N-methyl-2-[[(3R)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 97487333
(3S)-8-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97476702
2-[[(7R)-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785828
2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone
CID 131639011
N,N-dimethyl-2-[[(3R)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 97371198
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824461
(3S,5R)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 124521944

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 97419976) is 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone is O=C(CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1)N1CCCC1.
What is the InChIKey of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is VWZZFAMGHGMENX-PBHICJAKSA-N. The full InChI is InChI=1S/C17H23FN4O3/c18-13-8-19-16(20-9-13)22-6-3-17(12-22)7-14(10-25-17)24-11-15(23)21-4-1-2-5-21/h8-9,14H,1-7,10-12H2/t14-,17+/m1/s1.
What are the key properties of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 350.39 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97419976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).