(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C17H25NO6S — CID 58283125

IUPAC(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C1CC2(CO1)CC1CC2CC1OC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C17H25NO6S/c19-15(1-2-18-3-5-25(21,22)6-4-18)24-14-8-13-7-12(14)9-17(13)10-16(20)23-11-17/h12-14H,1-11H2
InChIKeyQJQVLWSKABWPRT-UHFFFAOYSA-N
MW371.46 g/mol
LogP0.38
Rot. Bonds4

About (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283125) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283125
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C1CC2(CO1)CC1CC2CC1OC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C17H25NO6S/c19-15(1-2-18-3-5-25(21,22)6-4-18)24-14-8-13-7-12(14)9-17(13)10-16(20)23-11-17/h12-14H,1-11H2
InChIKeyQJQVLWSKABWPRT-UHFFFAOYSA-N
XLogP0.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283192
8-tricyclo[5.2.1.02,6]dec-4-enyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283233
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate
CID 58283157
3-methoxypropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283303
(5S)-5-methyl-5-sulfanylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 163654734
N-(2,4-dimethoxyphenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propanamide
CID 91830032
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-methylpiperazin-1-yl)propanoate
CID 899972
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
CID 103578357
3,3,5,5,5-pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283295
spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate
CID 70938272
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-piperidin-1-ylpropanoate
CID 170264732
(1'-cyclopentyl-2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-pyrrolidine]-2-yl) 2-thiomorpholin-4-ylacetate
CID 170264819

Frequently Asked Questions

What is the IUPAC name of (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283125) is (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C1CC2(CO1)CC1CC2CC1OC(=O)CCN1CCS(=O)(=O)CC1.
What is the InChIKey of (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is QJQVLWSKABWPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c19-15(1-2-18-3-5-25(21,22)6-4-18)24-14-8-13-7-12(14)9-17(13)10-16(20)23-11-17/h12-14H,1-11H2.
What are the key properties of (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 371.46 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).