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

C14H19N2NaO6S — CID 23662931

IUPACsodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-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)N3CCOCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H20N2O6S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)23-14)8(17)11(19)15-3-5-22-6-4-15;/h7-9,12,17H,3-6H2,1-2H3,(H,20,21);/q;+1/p-1/t7-,8-,9+,12-;/m1./s1
InChIKeyBBCKRJPVRYSMGW-GHRKWLBTSA-M
MW366.37 g/mol
LogP-5.36
Rot. Bonds3

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

sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23662931) has the molecular formula C14H19N2NaO6S and a molecular weight of 366.37 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23662931
Molecular FormulaC14H19N2NaO6S
Molecular Weight366.37 g/mol
Exact Mass366.09
IUPAC Namesodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-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)N3CCOCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C14H20N2O6S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)23-14)8(17)11(19)15-3-5-22-6-4-15;/h7-9,12,17H,3-6H2,1-2H3,(H,20,21);/q;+1/p-1/t7-,8-,9+,12-;/m1./s1
InChIKeyBBCKRJPVRYSMGW-GHRKWLBTSA-M
XLogP-5.36
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-5.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-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-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23662931) is sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-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-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-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)N3CCOCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BBCKRJPVRYSMGW-GHRKWLBTSA-M. The full InChI is InChI=1S/C14H20N2O6S.Na/c1-14(2)9(13(20)21)16-10(18)7(12(16)23-14)8(17)11(19)15-3-5-22-6-4-15;/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-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 366.37 g/mol, XLogP of -5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23662931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).