(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine

C13H19FN4O3S — CID 97489493

IUPAC(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCS(=O)(=O)N1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C13H19FN4O3S/c1-22(19,20)18-4-2-3-13(9-18)5-11(8-21-13)17-12-15-6-10(14)7-16-12/h6-7,11H,2-5,8-9H2,1H3,(H,15,16,17)/t11-,13-/m0/s1
InChIKeyVFTMUGNXZXGDTA-AAEUAGOBSA-N
MW330.39 g/mol
LogP0.61
Rot. Bonds3

About (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine

(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97489493) has the molecular formula C13H19FN4O3S and a molecular weight of 330.39 g/mol. Its IUPAC name is (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97489493
Molecular FormulaC13H19FN4O3S
Molecular Weight330.39 g/mol
Exact Mass330.12
IUPAC Name(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCS(=O)(=O)N1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C13H19FN4O3S/c1-22(19,20)18-4-2-3-13(9-18)5-11(8-21-13)17-12-15-6-10(14)7-16-12/h6-7,11H,2-5,8-9H2,1H3,(H,15,16,17)/t11-,13-/m0/s1
InChIKeyVFTMUGNXZXGDTA-AAEUAGOBSA-N
XLogP0.61
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124519926
7-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134074871
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 131646415
N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371832
1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone
CID 131650836
N-(6-methylpyridazin-3-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131641336
1-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-hydroxypropan-1-one
CID 97489734
(1-fluorocyclobutyl)-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131685195
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371852
N-(5-fluoropyrimidin-2-yl)-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131644562

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97489493) is (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine is CS(=O)(=O)N1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is VFTMUGNXZXGDTA-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H19FN4O3S/c1-22(19,20)18-4-2-3-13(9-18)5-11(8-21-13)17-12-15-6-10(14)7-16-12/h6-7,11H,2-5,8-9H2,1H3,(H,15,16,17)/t11-,13-/m0/s1.
What are the key properties of (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 330.39 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97489493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).