(6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23ClN2O6S — CID 3072594

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1
InChIInChI=1S/C22H23ClN2O6S/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29)/t16-,19-/m1/s1
InChIKeyBRUPYOOOLADVNF-VQIMIIECSA-N
MW478.95 g/mol
LogP2.45
Rot. Bonds6

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

(6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3072594) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3072594
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1
InChIInChI=1S/C22H23ClN2O6S/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29)/t16-,19-/m1/s1
InChIKeyBRUPYOOOLADVNF-VQIMIIECSA-N
XLogP2.45
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3072594) is (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BRUPYOOOLADVNF-VQIMIIECSA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29)/t16-,19-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 478.95 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3072594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).