(5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane

C15H22FN3O2 — CID 97418492

IUPAC(5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
SMILESCOC[C@H]1COCCC12CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C15H22FN3O2/c1-20-10-12-11-21-7-4-15(12)2-5-19(6-3-15)14-17-8-13(16)9-18-14/h8-9,12H,2-7,10-11H2,1H3/t12-/m0/s1
InChIKeyVNUOHKIKVNPZTC-LBPRGKRZSA-N
MW295.36 g/mol
LogP1.89
Rot. Bonds3

About (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane

(5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 97418492) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
PubChem CID97418492
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name(5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
SMILESCOC[C@H]1COCCC12CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C15H22FN3O2/c1-20-10-12-11-21-7-4-15(12)2-5-19(6-3-15)14-17-8-13(16)9-18-14/h8-9,12H,2-7,10-11H2,1H3/t12-/m0/s1
InChIKeyVNUOHKIKVNPZTC-LBPRGKRZSA-N
XLogP1.89
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Methylpyrimidin-2-YL)-9-oxa-2-azaspiro[5.5]undecane
CID 72899435
(5R)-7-(5-fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane
CID 69492853
2-(4-Tert-butylpiperidin-1-yl)-5-fluoropyrimidine
CID 176726237
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]ethyl methanesulfonate
CID 177734983
7-(5-Fluoropyrimidin-2-yl)-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane
CID 77661371
2-chloro-5-fluoro-N-methyl-N-(oxan-3-ylmethyl)pyrimidin-4-amine
CID 79075797
5-fluoro-4-N-methyl-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine
CID 80846316
2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363514
2-[[(4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363515
2-[[(4aS,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363516
2-[[(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363517
(3S)-3-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-oxa-8-azaspiro[4.5]decane
CID 97418099

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane (CID 97418492) is (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane is COC[C@H]1COCCC12CCN(c1ncc(F)cn1)CC2.
What is the InChIKey of (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is VNUOHKIKVNPZTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-20-10-12-11-21-7-4-15(12)2-5-19(6-3-15)14-17-8-13(16)9-18-14/h8-9,12H,2-7,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane?
(5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 295.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 97418492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).