(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane

C15H23FN4O3S — CID 97474221

IUPAC(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
SMILESCOC[C@@H]1CC2(CCN(c3ncc(F)cn3)CC2)CN1S(C)(=O)=O
InChIInChI=1S/C15H23FN4O3S/c1-23-10-13-7-15(11-20(13)24(2,21)22)3-5-19(6-4-15)14-17-8-12(16)9-18-14/h8-9,13H,3-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyOJHZEXLMPKTMDU-ZDUSSCGKSA-N
MW358.44 g/mol
LogP0.88
Rot. Bonds4

About (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane

(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane (PubChem CID 97474221) has the molecular formula C15H23FN4O3S and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
PubChem CID97474221
Molecular FormulaC15H23FN4O3S
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Name(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
SMILESCOC[C@@H]1CC2(CCN(c3ncc(F)cn3)CC2)CN1S(C)(=O)=O
InChIInChI=1S/C15H23FN4O3S/c1-23-10-13-7-15(11-20(13)24(2,21)22)3-5-19(6-4-15)14-17-8-12(16)9-18-14/h8-9,13H,3-7,10-11H2,1-2H3/t13-/m0/s1
InChIKeyOJHZEXLMPKTMDU-ZDUSSCGKSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(5-Fluoropyrimidin-2-yl)-2-methylsulfonyl-2,9-diazaspiro[4.5]decane
CID 118739083
2-Ethylsulfonyl-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decane
CID 118739087
9-(5-Fluoropyrimidin-2-yl)-2-propylsulfonyl-2,9-diazaspiro[4.5]decane
CID 118739088
7-(5-Fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
CID 118739101
8-(5-Fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739111
N-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide
CID 118739186
8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118743446
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118743454
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118746394
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate
CID 177734983
3-(5-Fluoropyrimidin-2-yl)-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399510

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane (CID 97474221) is (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane is COC[C@@H]1CC2(CCN(c3ncc(F)cn3)CC2)CN1S(C)(=O)=O.
What is the InChIKey of (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The InChIKey is OJHZEXLMPKTMDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23FN4O3S/c1-23-10-13-7-15(11-20(13)24(2,21)22)3-5-19(6-4-15)14-17-8-12(16)9-18-14/h8-9,13H,3-7,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane has a molecular weight of 358.44 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 97474221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).