(4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane

C15H25N3O4S — CID 97452436

IUPAC(4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
SMILESCCOC[C@@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2
InChIInChI=1S/C15H25N3O4S/c1-3-21-10-13-5-4-6-15(13)11-18(7-8-22-15)23(19,20)14-9-17(2)12-16-14/h9,12-13H,3-8,10-11H2,1-2H3/t13-,15-/m0/s1
InChIKeySHZQPPVQCRMSQV-ZFWWWQNUSA-N
MW343.45 g/mol
LogP1.02
Rot. Bonds5

About (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane

(4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97452436) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
PubChem CID97452436
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name(4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
SMILESCCOC[C@@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2
InChIInChI=1S/C15H25N3O4S/c1-3-21-10-13-5-4-6-15(13)11-18(7-8-22-15)23(19,20)14-9-17(2)12-16-14/h9,12-13H,3-8,10-11H2,1-2H3/t13-,15-/m0/s1
InChIKeySHZQPPVQCRMSQV-ZFWWWQNUSA-N
XLogP1.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane (CID 97452436) is (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane is CCOC[C@@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2.
What is the InChIKey of (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is SHZQPPVQCRMSQV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-3-21-10-13-5-4-6-15(13)11-18(7-8-22-15)23(19,20)14-9-17(2)12-16-14/h9,12-13H,3-8,10-11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane?
(4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 343.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97452436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).