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

C15H21FN4O3 — CID 97476911

IUPAC2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C15H21FN4O3/c1-19(2)13(21)9-22-12-5-15(23-8-12)3-4-20(10-15)14-17-6-11(16)7-18-14/h6-7,12H,3-5,8-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyJRBHPDCIOLVWKY-DOMZBBRYSA-N
MW324.36 g/mol
LogP0.46
Rot. Bonds4

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

2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide (PubChem CID 97476911) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide
PubChem CID97476911
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Name2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C15H21FN4O3/c1-19(2)13(21)9-22-12-5-15(23-8-12)3-4-20(10-15)14-17-6-11(16)7-18-14/h6-7,12H,3-5,8-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyJRBHPDCIOLVWKY-DOMZBBRYSA-N
XLogP0.46
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97419976
N,N-dimethyl-2-[[(3R)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 97371198
2-[[(3R)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide
CID 97418823
2-[[(3R,5R)-7-[(3-fluorophenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide
CID 97394293
(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
N,N-dimethyl-2-[[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131663033
N,N-dimethyl-2-[[8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131663924
8-(5-fluoropyrimidin-2-yl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171696400
(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
N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131652566
N,N-dimethyl-2-[[(3S,5S)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 97395337
N-methyl-2-[[(3R)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 97487333

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]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide (CID 97476911) is 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of 2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is JRBHPDCIOLVWKY-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-19(2)13(21)9-22-12-5-15(23-8-12)3-4-20(10-15)14-17-6-11(16)7-18-14/h6-7,12H,3-5,8-10H2,1-2H3/t12-,15+/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]-N,N-dimethylacetamide?
2-[[(3R,5S)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 324.36 g/mol, XLogP of 0.46, 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]-N,N-dimethylacetamide is sourced from PubChem (CID 97476911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).