(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H10N2O5S — CID 88836260

IUPAC(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[C-]#[N+]C(OC(C)=O)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C11H10N2O5S/c1-5(14)18-10(12-2)6-4-19-8-3-7(15)13(8)9(6)11(16)17/h8,10H,3-4H2,1H3,(H,16,17)/t8-,10?/m1/s1
InChIKeyIYTCOTJSQQBZQS-HNHGDDPOSA-N
MW282.28 g/mol
LogP0.44
Rot. Bonds3

About (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88836260) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88836260
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[C-]#[N+]C(OC(C)=O)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C11H10N2O5S/c1-5(14)18-10(12-2)6-4-19-8-3-7(15)13(8)9(6)11(16)17/h8,10H,3-4H2,1H3,(H,16,17)/t8-,10?/m1/s1
InChIKeyIYTCOTJSQQBZQS-HNHGDDPOSA-N
XLogP0.44
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88626125
(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54474407
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(6S)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790783
(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
CID 175866003
bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 161406211
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 141441596
3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174861390
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223
(6S)-3-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-oxo-3-phenylmethoxypropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22826766
(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88836260) is (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [C-]#[N+]C(OC(C)=O)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1.
What is the InChIKey of (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IYTCOTJSQQBZQS-HNHGDDPOSA-N. The full InChI is InChI=1S/C11H10N2O5S/c1-5(14)18-10(12-2)6-4-19-8-3-7(15)13(8)9(6)11(16)17/h8,10H,3-4H2,1H3,(H,16,17)/t8-,10?/m1/s1.
What are the key properties of (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 282.28 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88836260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).