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

C14H14N2O4S — CID 70423604

IUPAC(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(Cc3ccc(O)cc3)CS[C@H]12
InChIInChI=1S/C14H14N2O4S/c15-10-12(18)16-11(14(19)20)8(6-21-13(10)16)5-7-1-3-9(17)4-2-7/h1-4,10,13,17H,5-6,15H2,(H,19,20)/t10?,13-/m1/s1
InChIKeyNFRBFBQNKQXOJC-JLOHTSLTSA-N
MW306.34 g/mol
LogP0.52
Rot. Bonds3

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

(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70423604) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70423604
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(Cc3ccc(O)cc3)CS[C@H]12
InChIInChI=1S/C14H14N2O4S/c15-10-12(18)16-11(14(19)20)8(6-21-13(10)16)5-7-1-3-9(17)4-2-7/h1-4,10,13,17H,5-6,15H2,(H,19,20)/t10?,13-/m1/s1
InChIKeyNFRBFBQNKQXOJC-JLOHTSLTSA-N
XLogP0.52
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,7R)-7-amino-3-[(3-carboxy-4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15679270
(6S,7R)-7-amino-3-[2-(2,5-dihydroxyphenyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67873252
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6S)-7-amino-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54050680
(6R,7R)-7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70605941
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
7-amino-3-[(4-methoxypyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14138076
7-amino-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21299198
7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11069925
(6R)-7-amino-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70491940

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70423604) is (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(Cc3ccc(O)cc3)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NFRBFBQNKQXOJC-JLOHTSLTSA-N. The full InChI is InChI=1S/C14H14N2O4S/c15-10-12(18)16-11(14(19)20)8(6-21-13(10)16)5-7-1-3-9(17)4-2-7/h1-4,10,13,17H,5-6,15H2,(H,19,20)/t10?,13-/m1/s1.
What are the key properties of (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70423604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).