(5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C14H14N2O4S — CID 88750949

IUPAC(5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)NC1N2C(=O)C[C@H]2SC1(C(=O)O)c1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-8(17)15-12-14(13(19)20,9-5-3-2-4-6-9)21-11-7-10(18)16(11)12/h2-6,11-12H,7H2,1H3,(H,15,17)(H,19,20)/t11-,12?,14?/m1/s1
InChIKeyOIERSFDKWMYVDV-LKSINWNRSA-N
MW306.34 g/mol
LogP0.73
Rot. Bonds3

About (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 88750949) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID88750949
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)NC1N2C(=O)C[C@H]2SC1(C(=O)O)c1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-8(17)15-12-14(13(19)20,9-5-3-2-4-6-9)21-11-7-10(18)16(11)12/h2-6,11-12H,7H2,1H3,(H,15,17)(H,19,20)/t11-,12?,14?/m1/s1
InChIKeyOIERSFDKWMYVDV-LKSINWNRSA-N
XLogP0.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 88750949) is (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(=O)NC1N2C(=O)C[C@H]2SC1(C(=O)O)c1ccccc1.
What is the InChIKey of (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is OIERSFDKWMYVDV-LKSINWNRSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8(17)15-12-14(13(19)20,9-5-3-2-4-6-9)21-11-7-10(18)16(11)12/h2-6,11-12H,7H2,1H3,(H,15,17)(H,19,20)/t11-,12?,14?/m1/s1.
What are the key properties of (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-acetamido-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 88750949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).