sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H19N2NaO5S — CID 23662922

IUPACsodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H20N2O5S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)22-14)8(17)11(19)15-5-3-4-6-15;/h7-9,12,17H,3-6H2,1-2H3,(H,20,21);/q;+1/p-1/t7-,8+,9+,12-;/m1./s1
InChIKeyAWGCOLNLFAXYOH-BFPLXYTGSA-M
MW350.37 g/mol
LogP-4.60
Rot. Bonds3

About sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23662922) has the molecular formula C14H19N2NaO5S and a molecular weight of 350.37 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23662922
Molecular FormulaC14H19N2NaO5S
Molecular Weight350.37 g/mol
Exact Mass350.09
IUPAC Namesodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H20N2O5S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)22-14)8(17)11(19)15-5-3-4-6-15;/h7-9,12,17H,3-6H2,1-2H3,(H,20,21);/q;+1/p-1/t7-,8+,9+,12-;/m1./s1
InChIKeyAWGCOLNLFAXYOH-BFPLXYTGSA-M
XLogP-4.60
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-4.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23662922) is sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AWGCOLNLFAXYOH-BFPLXYTGSA-M. The full InChI is InChI=1S/C14H20N2O5S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)22-14)8(17)11(19)15-5-3-4-6-15;/h7-9,12,17H,3-6H2,1-2H3,(H,20,21);/q;+1/p-1/t7-,8+,9+,12-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of -4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-pyrrolidin-1-ylethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23662922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).