1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone

C13H23NO5S — CID 97419688

IUPAC1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone
SMILESCCO[C@@H]1CO[C@@]2(CCCN(C(=O)CS(C)(=O)=O)C2)C1
InChIInChI=1S/C13H23NO5S/c1-3-18-11-7-13(19-8-11)5-4-6-14(10-13)12(15)9-20(2,16)17/h11H,3-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyRTRUFOQAKZECBN-AAEUAGOBSA-N
MW305.40 g/mol
LogP0.22
Rot. Bonds4

About 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone

1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone (PubChem CID 97419688) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone
PubChem CID97419688
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone
SMILESCCO[C@@H]1CO[C@@]2(CCCN(C(=O)CS(C)(=O)=O)C2)C1
InChIInChI=1S/C13H23NO5S/c1-3-18-11-7-13(19-8-11)5-4-6-14(10-13)12(15)9-20(2,16)17/h11H,3-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyRTRUFOQAKZECBN-AAEUAGOBSA-N
XLogP0.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-methylsulfonylethanone
CID 97423008
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97419440
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97419485
2-(cyclohexen-1-yl)-1-[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97419722
(3S)-3-ethoxy-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 97371487
2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155846144
1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one
CID 155875338
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
(3S,5R)-3-ethoxy-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane
CID 97489632
[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831753
(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97482295
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
CID 155840880

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone (CID 97419688) is 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone is CCO[C@@H]1CO[C@@]2(CCCN(C(=O)CS(C)(=O)=O)C2)C1.
What is the InChIKey of 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone?
The InChIKey is RTRUFOQAKZECBN-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-3-18-11-7-13(19-8-11)5-4-6-14(10-13)12(15)9-20(2,16)17/h11H,3-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone?
1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone has a molecular weight of 305.40 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97419688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).