1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C14H19ClN2O6S — CID 70387084

IUPAC1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESC=CC1=C(C(=O)OC(C)OC(=O)OCC)N2C(=O)C(N)[C@H]2SC1.Cl
InChIInChI=1S/C14H18N2O6S.ClH/c1-4-8-6-23-12-9(15)11(17)16(12)10(8)13(18)21-7(3)22-14(19)20-5-2;/h4,7,9,12H,1,5-6,15H2,2-3H3;1H/t7?,9?,12-;/m1./s1
InChIKeyFJURNWSHIBZOSX-RQMRQEGASA-N
MW378.83 g/mol
LogP1.15
Rot. Bonds5

About 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 70387084) has the molecular formula C14H19ClN2O6S and a molecular weight of 378.83 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
PubChem CID70387084
Molecular FormulaC14H19ClN2O6S
Molecular Weight378.83 g/mol
Exact Mass378.07
IUPAC Name1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESC=CC1=C(C(=O)OC(C)OC(=O)OCC)N2C(=O)C(N)[C@H]2SC1.Cl
InChIInChI=1S/C14H18N2O6S.ClH/c1-4-8-6-23-12-9(15)11(17)16(12)10(8)13(18)21-7(3)22-14(19)20-5-2;/h4,7,9,12H,1,5-6,15H2,2-3H3;1H/t7?,9?,12-;/m1./s1
InChIKeyFJURNWSHIBZOSX-RQMRQEGASA-N
XLogP1.15
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The IUPAC name of 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 70387084) is 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The canonical SMILES for 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is C=CC1=C(C(=O)OC(C)OC(=O)OCC)N2C(=O)C(N)[C@H]2SC1.Cl.
What is the InChIKey of 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The InChIKey is FJURNWSHIBZOSX-RQMRQEGASA-N. The full InChI is InChI=1S/C14H18N2O6S.ClH/c1-4-8-6-23-12-9(15)11(17)16(12)10(8)13(18)21-7(3)22-14(19)20-5-2;/h4,7,9,12H,1,5-6,15H2,2-3H3;1H/t7?,9?,12-;/m1./s1.
What are the key properties of 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 378.83 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl (6R)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 70387084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).