(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H15N3O4S — CID 70371165

IUPAC(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESN#Cc1cccc(OCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)c1
InChIInChI=1S/C15H15N3O4S/c16-5-9-2-1-3-10(4-9)22-7-15(14(20)21)6-18-12(19)11(17)13(18)23-8-15/h1-4,11,13H,6-8,17H2,(H,20,21)/t11?,13-,15?/m1/s1
InChIKeyLEQBPCOEBQBGAA-GLWUULTISA-N
MW333.37 g/mol
LogP0.25
Rot. Bonds4

About (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70371165) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70371165
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESN#Cc1cccc(OCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)c1
InChIInChI=1S/C15H15N3O4S/c16-5-9-2-1-3-10(4-9)22-7-15(14(20)21)6-18-12(19)11(17)13(18)23-8-15/h1-4,11,13H,6-8,17H2,(H,20,21)/t11?,13-,15?/m1/s1
InChIKeyLEQBPCOEBQBGAA-GLWUULTISA-N
XLogP0.25
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 144903301
3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213745
N-benzyl-2-(3-cyanophenoxy)acetamide
CID 2591402
4-(3-cyanophenoxy)but-2-enoic acid
CID 76940598
2-[3-(3-cyanophenoxy)azetidin-3-yl]acetic acid
CID 107140720
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
(2S)-2-[1-[2-(3-cyanophenoxy)ethyl]piperidin-4-yl]-2-hydroxyacetamide
CID 129489911
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid
CID 156743279
(6R)-7-amino-3-[(4,6-diamino-5-ethyl-1-methylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67788736
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
CID 61356563

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70371165) is (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is N#Cc1cccc(OCC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)c1.
What is the InChIKey of (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is LEQBPCOEBQBGAA-GLWUULTISA-N. The full InChI is InChI=1S/C15H15N3O4S/c16-5-9-2-1-3-10(4-9)22-7-15(14(20)21)6-18-12(19)11(17)13(18)23-8-15/h1-4,11,13H,6-8,17H2,(H,20,21)/t11?,13-,15?/m1/s1.
What are the key properties of (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 333.37 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(3-cyanophenoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70371165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).