prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H18N2O4S — CID 11537535

IUPACprop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C([C@@H]2CCCO2)CS[C@@H]2[C@H](N)C(=O)N12
InChIInChI=1S/C14H18N2O4S/c1-2-5-20-14(18)11-8(9-4-3-6-19-9)7-21-13-10(15)12(17)16(11)13/h2,9-10,13H,1,3-7,15H2/t9-,10+,13+/m0/s1
InChIKeyGGJSJHLDHKLDGF-OPQQBVKSSA-N
MW310.38 g/mol
LogP0.39
Rot. Bonds4

About prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11537535) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID11537535
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Nameprop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C([C@@H]2CCCO2)CS[C@@H]2[C@H](N)C(=O)N12
InChIInChI=1S/C14H18N2O4S/c1-2-5-20-14(18)11-8(9-4-3-6-19-9)7-21-13-10(15)12(17)16(11)13/h2,9-10,13H,1,3-7,15H2/t9-,10+,13+/m0/s1
InChIKeyGGJSJHLDHKLDGF-OPQQBVKSSA-N
XLogP0.39
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride
CID 67907679
prop-2-enyl (6R,7R)-7-amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 137390896
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10340885
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57263849
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54038446
phosphono 7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141320309
(6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18397152
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57120145

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11537535) is prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)C1=C([C@@H]2CCCO2)CS[C@@H]2[C@H](N)C(=O)N12.
What is the InChIKey of prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is GGJSJHLDHKLDGF-OPQQBVKSSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-2-5-20-14(18)11-8(9-4-3-6-19-9)7-21-13-10(15)12(17)16(11)13/h2,9-10,13H,1,3-7,15H2/t9-,10+,13+/m0/s1.
What are the key properties of prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11537535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).