(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine

C13H20N4O3S — CID 98778009

IUPAC(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCCS(=O)(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1
InChIInChI=1S/C13H20N4O3S/c1-2-21(18,19)17-7-4-13(10-17)8-11(9-20-13)16-12-14-5-3-6-15-12/h3,5-6,11H,2,4,7-10H2,1H3,(H,14,15,16)/t11-,13-/m1/s1
InChIKeyODBJUUQISKZSRF-DGCLKSJQSA-N
MW312.39 g/mol
LogP0.47
Rot. Bonds4

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

(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98778009) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98778009
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCCS(=O)(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1
InChIInChI=1S/C13H20N4O3S/c1-2-21(18,19)17-7-4-13(10-17)8-11(9-20-13)16-12-14-5-3-6-15-12/h3,5-6,11H,2,4,7-10H2,1H3,(H,14,15,16)/t11-,13-/m1/s1
InChIKeyODBJUUQISKZSRF-DGCLKSJQSA-N
XLogP0.47
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(3S)-8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488342
(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521742
(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98894497
(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124519926
N-(1-methylimidazol-2-yl)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071138
(3S,5R)-9-ethylsulfonyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124521928
N-(3-fluoro-2-pyridinyl)-9-propylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131661660
7-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134074871
[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97371127
(3R,5R)-7-cyclopropylsulfonyl-N-pyridin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394531
8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743774
(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371091

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98778009) is (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is CCS(=O)(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1.
What is the InChIKey of (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is ODBJUUQISKZSRF-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-2-21(18,19)17-7-4-13(10-17)8-11(9-20-13)16-12-14-5-3-6-15-12/h3,5-6,11H,2,4,7-10H2,1H3,(H,14,15,16)/t11-,13-/m1/s1.
What are the key properties of (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 312.39 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98778009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).