7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H12N2O3S — CID 87653273

IUPAC7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(CS)CCC12
InChIInChI=1S/C9H12N2O3S/c10-6-5-2-1-4(3-15)7(9(13)14)11(5)8(6)12/h5-6,15H,1-3,10H2,(H,13,14)
InChIKeySSVPDRHEOYXEFK-UHFFFAOYSA-N
MW228.27 g/mol
LogP-0.41
Rot. Bonds2

About 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87653273) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID87653273
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(CS)CCC12
InChIInChI=1S/C9H12N2O3S/c10-6-5-2-1-4(3-15)7(9(13)14)11(5)8(6)12/h5-6,15H,1-3,10H2,(H,13,14)
InChIKeySSVPDRHEOYXEFK-UHFFFAOYSA-N
XLogP-0.41
TPSA83.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6R,7S)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57357645
(7S)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58430297
7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 77335900
(6S,7S)-7-amino-3-ethoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56614451
(6R,7S)-7-amino-3-methoxycarbonyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15712683
(6S,7S)-7-amino-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57030785
(7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 57435555
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197
6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70579051
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6R,7R)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160974523
(6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18642423

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87653273) is 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(CS)CCC12.
What is the InChIKey of 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SSVPDRHEOYXEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c10-6-5-2-1-4(3-15)7(9(13)14)11(5)8(6)12/h5-6,15H,1-3,10H2,(H,13,14).
What are the key properties of 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of -0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-oxo-3-(sulfanylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87653273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).