(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H11NO6S — CID 146160268

IUPAC(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(CO)C(C(=O)O)N2C(=O)CC2S1(=O)=O
InChIInChI=1S/C8H11NO6S/c1-8(3-10)6(7(12)13)9-4(11)2-5(9)16(8,14)15/h5-6,10H,2-3H2,1H3,(H,12,13)/t5?,6?,8-/m0/s1
InChIKeyRABYNCJYHSXOAS-QIECLKSESA-N
MW249.24 g/mol
LogP-1.82
Rot. Bonds2

About (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 146160268) has the molecular formula C8H11NO6S and a molecular weight of 249.24 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID146160268
Molecular FormulaC8H11NO6S
Molecular Weight249.24 g/mol
Exact Mass249.03
IUPAC Name(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(CO)C(C(=O)O)N2C(=O)CC2S1(=O)=O
InChIInChI=1S/C8H11NO6S/c1-8(3-10)6(7(12)13)9-4(11)2-5(9)16(8,14)15/h5-6,10H,2-3H2,1H3,(H,12,13)/t5?,6?,8-/m0/s1
InChIKeyRABYNCJYHSXOAS-QIECLKSESA-N
XLogP-1.82
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 146160268) is (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(CO)C(C(=O)O)N2C(=O)CC2S1(=O)=O.
What is the InChIKey of (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RABYNCJYHSXOAS-QIECLKSESA-N. The full InChI is InChI=1S/C8H11NO6S/c1-8(3-10)6(7(12)13)9-4(11)2-5(9)16(8,14)15/h5-6,10H,2-3H2,1H3,(H,12,13)/t5?,6?,8-/m0/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of -1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 146160268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).