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

C14H21FN4O3S — CID 124519926

IUPAC(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCCS(=O)(=O)N1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-5-3-4-14(10-19)6-12(9-22-14)18-13-16-7-11(15)8-17-13/h7-8,12H,2-6,9-10H2,1H3,(H,16,17,18)/t12-,14-/m0/s1
InChIKeyVQIZJDQRJKYBQJ-JSGCOSHPSA-N
MW344.41 g/mol
LogP1.00
Rot. Bonds4

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

(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 124519926) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID124519926
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCCS(=O)(=O)N1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-5-3-4-14(10-19)6-12(9-22-14)18-13-16-7-11(15)8-17-13/h7-8,12H,2-6,9-10H2,1H3,(H,16,17,18)/t12-,14-/m0/s1
InChIKeyVQIZJDQRJKYBQJ-JSGCOSHPSA-N
XLogP1.00
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489493
(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778009
7-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134074871
(3S,5R)-9-ethylsulfonyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124521928
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 131646415
1-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methoxyethanone
CID 131650836
1-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-hydroxypropan-1-one
CID 97489734
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
N-(3-fluoro-2-pyridinyl)-9-propylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131661660
9-ethylsulfonyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155869467
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 124519926) is (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine is CCS(=O)(=O)N1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is VQIZJDQRJKYBQJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-5-3-4-14(10-19)6-12(9-22-14)18-13-16-7-11(15)8-17-13/h7-8,12H,2-6,9-10H2,1H3,(H,16,17,18)/t12-,14-/m0/s1.
What are the key properties of (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 344.41 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 124519926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).