10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid

C10H18N2O5S — CID 118366706

IUPAC10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid
SMILESO=C(O)N1CC(CO)N2CC1CCCCS2(=O)=O
InChIInChI=1S/C10H18N2O5S/c13-7-9-5-11(10(14)15)8-3-1-2-4-18(16,17)12(9)6-8/h8-9,13H,1-7H2,(H,14,15)
InChIKeyJSTLXUKCSUINCI-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.47
Rot. Bonds1

About 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid

10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid (PubChem CID 118366706) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid.

Molecular Properties

Compound Name10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid
PubChem CID118366706
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid
SMILESO=C(O)N1CC(CO)N2CC1CCCCS2(=O)=O
InChIInChI=1S/C10H18N2O5S/c13-7-9-5-11(10(14)15)8-3-1-2-4-18(16,17)12(9)6-8/h8-9,13H,1-7H2,(H,14,15)
InChIKeyJSTLXUKCSUINCI-UHFFFAOYSA-N
XLogP-0.47
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid with MolForge

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Related Compounds

8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid
CID 118366692
(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)methanol
CID 123415162
9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
CID 118366701
(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635971
(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670631
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
CID 107567722
9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
CID 126664701
3-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexane-1-carboxylic acid
CID 63042627
[1-(1,1-dioxothiolan-3-yl)piperidin-2-yl]methanol
CID 62021749
2-cyclopentyl-4-methyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016628
(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 138731797
(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 45259039

Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid?
The IUPAC name of 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid (CID 118366706) is 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid.
What is the SMILES notation for 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid?
The canonical SMILES for 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid is O=C(O)N1CC(CO)N2CC1CCCCS2(=O)=O.
What is the InChIKey of 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid?
The InChIKey is JSTLXUKCSUINCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c13-7-9-5-11(10(14)15)8-3-1-2-4-18(16,17)12(9)6-8/h8-9,13H,1-7H2,(H,14,15).
What are the key properties of 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid?
10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid is sourced from PubChem (CID 118366706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).