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

C14H21FN4O3S — CID 98813716

IUPAC(3R,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+/m1/s1
InChIKeyVQIZJDQRJKYBQJ-OCCSQVGLSA-N
MW344.41 g/mol
LogP1.00
Rot. Bonds4

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

(3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 98813716) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID98813716
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name(3R,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+/m1/s1
InChIKeyVQIZJDQRJKYBQJ-OCCSQVGLSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide
CID 118739186
8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739544
N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459971
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
CID 134689316
N-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 126568334
(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-(propan-2-yloxymethyl)piperidine-3-sulfonamide
CID 163637883
N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
CID 169024462
(3R,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371846
(3S,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371847
(3R,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371848
(3S,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371849

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 98813716) is (3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3R,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 (3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is VQIZJDQRJKYBQJ-OCCSQVGLSA-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+/m1/s1.
What are the key properties of (3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3R,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 (3R,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 98813716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).