(6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18N2O7S — CID 70368259

IUPAC(6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Oc1ccc(C=CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)cc1OC(C)=O
InChIInChI=1S/C19H18N2O7S/c1-9(22)27-13-6-4-11(7-14(13)28-10(2)23)3-5-12-8-29-18-15(20)17(24)21(18)16(12)19(25)26/h3-7,15,18H,8,20H2,1-2H3,(H,25,26)/t15-,18-/m1/s1
InChIKeyRLNJQAXBHRHTSL-CRAIPNDOSA-N
MW418.43 g/mol
LogP1.13
Rot. Bonds5

About (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70368259) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70368259
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name(6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Oc1ccc(C=CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)cc1OC(C)=O
InChIInChI=1S/C19H18N2O7S/c1-9(22)27-13-6-4-11(7-14(13)28-10(2)23)3-5-12-8-29-18-15(20)17(24)21(18)16(12)19(25)26/h3-7,15,18H,8,20H2,1-2H3,(H,25,26)/t15-,18-/m1/s1
InChIKeyRLNJQAXBHRHTSL-CRAIPNDOSA-N
XLogP1.13
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57138372
(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
potassium;(6R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173241208
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800941
(6R)-7-amino-3-[2-(1-methyltetrazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711472
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6S,7R)-7-amino-3-(ethynoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820209
(6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-methylpropan-2-amine
CID 70191510
tert-butyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 67861274

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70368259) is (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1ccc(C=CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)cc1OC(C)=O.
What is the InChIKey of (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RLNJQAXBHRHTSL-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-9(22)27-13-6-4-11(7-14(13)28-10(2)23)3-5-12-8-29-18-15(20)17(24)21(18)16(12)19(25)26/h3-7,15,18H,8,20H2,1-2H3,(H,25,26)/t15-,18-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[2-(3,4-diacetyloxyphenyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70368259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).