(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C14H20FN3O3S — CID 124521742

IUPAC(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCCS(=O)(=O)N1CC[C@@]2(C[C@H](Nc3ncccc3F)CO2)C1
InChIInChI=1S/C14H20FN3O3S/c1-2-22(19,20)18-7-5-14(10-18)8-11(9-21-14)17-13-12(15)4-3-6-16-13/h3-4,6,11H,2,5,7-10H2,1H3,(H,16,17)/t11-,14+/m0/s1
InChIKeyMGGITQHXIFGGHE-SMDDNHRTSA-N
MW329.40 g/mol
LogP1.22
Rot. Bonds4

About (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 124521742) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID124521742
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCCS(=O)(=O)N1CC[C@@]2(C[C@H](Nc3ncccc3F)CO2)C1
InChIInChI=1S/C14H20FN3O3S/c1-2-22(19,20)18-7-5-14(10-18)8-11(9-21-14)17-13-12(15)4-3-6-16-13/h3-4,6,11H,2,5,7-10H2,1H3,(H,16,17)/t11-,14+/m0/s1
InChIKeyMGGITQHXIFGGHE-SMDDNHRTSA-N
XLogP1.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluoro-2-pyridinyl)-9-propylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131661660
(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778009
(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124519867
(3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521736
N-(3-fluoro-2-pyridinyl)-7-(5-methylpyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651435
1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one
CID 97486977
(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486151
(3R,5R)-N-(3-fluoro-2-pyridinyl)-7-[(6-methyl-2-pyridinyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777975
N-(1-methylimidazol-2-yl)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071138
(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124519926
(3S)-8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488342
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methylfuran-3-yl)methanone
CID 97486190

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 124521742) is (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is CCS(=O)(=O)N1CC[C@@]2(C[C@H](Nc3ncccc3F)CO2)C1.
What is the InChIKey of (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is MGGITQHXIFGGHE-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-2-22(19,20)18-7-5-14(10-18)8-11(9-21-14)17-13-12(15)4-3-6-16-13/h3-4,6,11H,2,5,7-10H2,1H3,(H,16,17)/t11-,14+/m0/s1.
What are the key properties of (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 329.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 124521742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).