8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid

C8H14N2O5S — CID 118366692

IUPAC8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid
SMILESO=C(O)N1CC(CO)N2CC1CCS2(=O)=O
InChIInChI=1S/C8H14N2O5S/c11-5-7-3-9(8(12)13)6-1-2-16(14,15)10(7)4-6/h6-7,11H,1-5H2,(H,12,13)
InChIKeyIXKCPENIVNDDBR-UHFFFAOYSA-N
MW250.28 g/mol
LogP-1.25
Rot. Bonds1

About 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid

8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid (PubChem CID 118366692) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid.

Molecular Properties

Compound Name8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid
PubChem CID118366692
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid
SMILESO=C(O)N1CC(CO)N2CC1CCS2(=O)=O
InChIInChI=1S/C8H14N2O5S/c11-5-7-3-9(8(12)13)6-1-2-16(14,15)10(7)4-6/h6-7,11H,1-5H2,(H,12,13)
InChIKeyIXKCPENIVNDDBR-UHFFFAOYSA-N
XLogP-1.25
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid with MolForge

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Related Compounds

10-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,8-diazabicyclo[5.3.1]undecane-8-carboxylic acid
CID 118366706
(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)methanol
CID 123415162
(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 138731797
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
2-(hydroxymethyl)-4-(3-methoxypropoxy)pyrrolidine-1-carboxylic acid
CID 118497241
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylic acid
CID 66844757
(2S,4R)-2,4-bis(hydroxymethyl)azetidine-1-carboxylic acid
CID 139578433
(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 45259039
(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
(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
8-(hydroxymethyl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 69144156

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid?
The IUPAC name of 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid (CID 118366692) is 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid.
What is the SMILES notation for 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid?
The canonical SMILES for 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid is O=C(O)N1CC(CO)N2CC1CCS2(=O)=O.
What is the InChIKey of 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid?
The InChIKey is IXKCPENIVNDDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S/c11-5-7-3-9(8(12)13)6-1-2-16(14,15)10(7)4-6/h6-7,11H,1-5H2,(H,12,13).
What are the key properties of 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid?
8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of -1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-2,2-dioxo-2λ6-thia-1,6-diazabicyclo[3.3.1]nonane-6-carboxylic acid is sourced from PubChem (CID 118366692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).