7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H14N2O4S — CID 22901374

IUPAC7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(C(C)ON)C2SC1
InChIInChI=1S/C10H14N2O4S/c1-4-3-17-9-6(5(2)16-11)8(13)12(9)7(4)10(14)15/h5-6,9H,3,11H2,1-2H3,(H,14,15)
InChIKeyQPRVWZOVKFVGIQ-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.16
Rot. Bonds3

About 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22901374) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22901374
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(C(C)ON)C2SC1
InChIInChI=1S/C10H14N2O4S/c1-4-3-17-9-6(5(2)16-11)8(13)12(9)7(4)10(14)15/h5-6,9H,3,11H2,1-2H3,(H,14,15)
InChIKeyQPRVWZOVKFVGIQ-UHFFFAOYSA-N
XLogP0.16
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-3-methyl-8-oxo-7-propan-2-yloxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131873008
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6S)-7-amino-7-tert-butyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22837335
(6S)-3-methyl-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56606027
(6S)-3-methyl-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88669226
(6R,7S)-7-[acetyl(phenoxy)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135856011
(6R,7S)-7-[(1R)-1-hydroxyethyl]-3-(hydroxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139688140
(6R,7R)-7-[[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175675291
3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118496653
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
benzyl (6R,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70506763

Frequently Asked Questions

What is the IUPAC name of 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22901374) is 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(C(C)ON)C2SC1.
What is the InChIKey of 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QPRVWZOVKFVGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-4-3-17-9-6(5(2)16-11)8(13)12(9)7(4)10(14)15/h5-6,9H,3,11H2,1-2H3,(H,14,15).
What are the key properties of 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminooxyethyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22901374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).