(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane

C14H23N3O4S — CID 97419673

IUPAC(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1
InChIInChI=1S/C14H23N3O4S/c1-3-20-12-7-14(21-9-12)5-4-6-17(10-14)22(18,19)13-8-16(2)11-15-13/h8,11-12H,3-7,9-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyRHJYOKAGXVFNFF-JSGCOSHPSA-N
MW329.42 g/mol
LogP0.77
Rot. Bonds4

About (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane

(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419673) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419673
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1
InChIInChI=1S/C14H23N3O4S/c1-3-20-12-7-14(21-9-12)5-4-6-17(10-14)22(18,19)13-8-16(2)11-15-13/h8,11-12H,3-7,9-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyRHJYOKAGXVFNFF-JSGCOSHPSA-N
XLogP0.77
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 97450737
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-ol
CID 113343875
(3S,5R)-3-ethoxy-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane
CID 97489632
(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97485844
(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 95017870
(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777943
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 110258940
1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone
CID 97419688
4-(2-ethoxyethoxy)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 91907796
(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364434
(4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124811465
N-[[1'-(1-methylimidazol-4-yl)sulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide
CID 154578786

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane (CID 97419673) is (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane is CCO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1.
What is the InChIKey of (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is RHJYOKAGXVFNFF-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-3-20-12-7-14(21-9-12)5-4-6-17(10-14)22(18,19)13-8-16(2)11-15-13/h8,11-12H,3-7,9-10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane?
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 329.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).