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

C10H13NO5S — CID 22814937

IUPAC(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC[C@]1(C)S[C@@H]2CC(=O)N2C1C(=O)O
InChIInChI=1S/C10H13NO5S/c1-5(12)16-4-10(2)8(9(14)15)11-6(13)3-7(11)17-10/h7-8H,3-4H2,1-2H3,(H,14,15)/t7-,8?,10+/m1/s1
InChIKeyABIILSIKBURUKH-SHTILUHOSA-N
MW259.28 g/mol
LogP0.07
Rot. Bonds3

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

(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22814937) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22814937
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)OC[C@]1(C)S[C@@H]2CC(=O)N2C1C(=O)O
InChIInChI=1S/C10H13NO5S/c1-5(12)16-4-10(2)8(9(14)15)11-6(13)3-7(11)17-10/h7-8H,3-4H2,1-2H3,(H,14,15)/t7-,8?,10+/m1/s1
InChIKeyABIILSIKBURUKH-SHTILUHOSA-N
XLogP0.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22814937) is (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)OC[C@]1(C)S[C@@H]2CC(=O)N2C1C(=O)O.
What is the InChIKey of (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ABIILSIKBURUKH-SHTILUHOSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-5(12)16-4-10(2)8(9(14)15)11-6(13)3-7(11)17-10/h7-8H,3-4H2,1-2H3,(H,14,15)/t7-,8?,10+/m1/s1.
What are the key properties of (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22814937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).