(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane

C17H24FN3O2 — CID 98776878

IUPAC(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
SMILESFc1cnc(N2CCO[C@]3(CCC[C@H]3COCC3CC3)C2)nc1
InChIInChI=1S/C17H24FN3O2/c18-15-8-19-16(20-9-15)21-6-7-23-17(12-21)5-1-2-14(17)11-22-10-13-3-4-13/h8-9,13-14H,1-7,10-12H2/t14-,17+/m0/s1
InChIKeyJTKUGMASCQNIDU-WMLDXEAASA-N
MW321.40 g/mol
LogP2.42
Rot. Bonds5

About (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane

(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 98776878) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID98776878
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane
SMILESFc1cnc(N2CCO[C@]3(CCC[C@H]3COCC3CC3)C2)nc1
InChIInChI=1S/C17H24FN3O2/c18-15-8-19-16(20-9-15)21-6-7-23-17(12-21)5-1-2-14(17)11-22-10-13-3-4-13/h8-9,13-14H,1-7,10-12H2/t14-,17+/m0/s1
InChIKeyJTKUGMASCQNIDU-WMLDXEAASA-N
XLogP2.42
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane with MolForge

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
9-(2-Chloro-5-fluoropyrimidin-4-yl)-6-oxa-9-azaspiro[4.5]decane
CID 172608303
(3R*,4R*)-3-cyclopropyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-methyl-3-pyrrolidinol
CID 72859671
5-fluoro-N,N-dimethyl-2-(6-oxa-9-azaspiro[4.5]dec-9-yl)pyrimidin-4-amine
CID 72913437
(3R,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366185
(3R,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371846
(3S,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371847
(3R,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371848
(3S,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371849
(3S)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385578
(3R)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385579
(3R,5S)-3-(cyclopropylmethoxy)-7-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 97419933

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane (CID 98776878) is (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane is Fc1cnc(N2CCO[C@]3(CCC[C@H]3COCC3CC3)C2)nc1.
What is the InChIKey of (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is JTKUGMASCQNIDU-WMLDXEAASA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-15-8-19-16(20-9-15)21-6-7-23-17(12-21)5-1-2-14(17)11-22-10-13-3-4-13/h8-9,13-14H,1-7,10-12H2/t14-,17+/m0/s1.
What are the key properties of (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane?
(4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 321.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(cyclopropylmethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 98776878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).