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

C9H11NO5S — CID 70590088

IUPAC(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC1(C)S[C@@H]2CC(=O)N2C1C(=O)O
InChIInChI=1S/C9H11NO5S/c1-4(11)15-9(2)7(8(13)14)10-5(12)3-6(10)16-9/h6-7H,3H2,1-2H3,(H,13,14)/t6-,7?,9?/m1/s1
InChIKeyHQRLZOBVEFQJTK-SXJRXYEXSA-N
MW245.26 g/mol
LogP0.02
Rot. Bonds2

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

(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70590088) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70590088
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Name(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC1(C)S[C@@H]2CC(=O)N2C1C(=O)O
InChIInChI=1S/C9H11NO5S/c1-4(11)15-9(2)7(8(13)14)10-5(12)3-6(10)16-9/h6-7H,3H2,1-2H3,(H,13,14)/t6-,7?,9?/m1/s1
InChIKeyHQRLZOBVEFQJTK-SXJRXYEXSA-N
XLogP0.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70590088) is (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)OC1(C)S[C@@H]2CC(=O)N2C1C(=O)O.
What is the InChIKey of (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is HQRLZOBVEFQJTK-SXJRXYEXSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-4(11)15-9(2)7(8(13)14)10-5(12)3-6(10)16-9/h6-7H,3H2,1-2H3,(H,13,14)/t6-,7?,9?/m1/s1.
What are the key properties of (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70590088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).