potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C12H16KNO4S — CID 23669768

IUPACpotassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)S[C@H]12.[K+]
InChIInChI=1S/C12H17NO4S.K/c1-5(14)6-9(15)13-7(11(16)17)8(12(2,3)4)18-10(6)13;/h5-6,10,14H,1-4H3,(H,16,17);/q;+1/p-1/t5-,6+,10-;/m1./s1
InChIKeyCCDCCJNIFUQTRB-KYNBSPCLSA-M
MW309.43 g/mol
LogP-3.09
Rot. Bonds2

About potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23669768) has the molecular formula C12H16KNO4S and a molecular weight of 309.43 g/mol. Its IUPAC name is potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23669768
Molecular FormulaC12H16KNO4S
Molecular Weight309.43 g/mol
Exact Mass309.04
IUPAC Namepotassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)S[C@H]12.[K+]
InChIInChI=1S/C12H17NO4S.K/c1-5(14)6-9(15)13-7(11(16)17)8(12(2,3)4)18-10(6)13;/h5-6,10,14H,1-4H3,(H,16,17);/q;+1/p-1/t5-,6+,10-;/m1./s1
InChIKeyCCDCCJNIFUQTRB-KYNBSPCLSA-M
XLogP-3.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23669768) is potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)S[C@H]12.[K+].
What is the InChIKey of potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is CCDCCJNIFUQTRB-KYNBSPCLSA-M. The full InChI is InChI=1S/C12H17NO4S.K/c1-5(14)6-9(15)13-7(11(16)17)8(12(2,3)4)18-10(6)13;/h5-6,10,14H,1-4H3,(H,16,17);/q;+1/p-1/t5-,6+,10-;/m1./s1.
What are the key properties of potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 309.43 g/mol, XLogP of -3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5R,6S)-3-tert-butyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23669768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).