(2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid

C9H13NO5S — CID 14446791

IUPAC(2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid
SMILESCOC(=O)C(=C(C)C)N1C(=O)C[C@H]1S(=O)O
InChIInChI=1S/C9H13NO5S/c1-5(2)8(9(12)15-3)10-6(11)4-7(10)16(13)14/h7H,4H2,1-3H3,(H,13,14)/t7-/m1/s1
InChIKeyLFQOSWXAJATTJA-SSDOTTSWSA-N
MW247.27 g/mol
LogP0.23
Rot. Bonds3

About (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid

(2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid (PubChem CID 14446791) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid.

Molecular Properties

Compound Name(2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid
PubChem CID14446791
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name(2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid
SMILESCOC(=O)C(=C(C)C)N1C(=O)C[C@H]1S(=O)O
InChIInChI=1S/C9H13NO5S/c1-5(2)8(9(12)15-3)10-6(11)4-7(10)16(13)14/h7H,4H2,1-3H3,(H,13,14)/t7-/m1/s1
InChIKeyLFQOSWXAJATTJA-SSDOTTSWSA-N
XLogP0.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid?
The IUPAC name of (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid (CID 14446791) is (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid.
What is the SMILES notation for (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid?
The canonical SMILES for (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid is COC(=O)C(=C(C)C)N1C(=O)C[C@H]1S(=O)O.
What is the InChIKey of (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid?
The InChIKey is LFQOSWXAJATTJA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-5(2)8(9(12)15-3)10-6(11)4-7(10)16(13)14/h7H,4H2,1-3H3,(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid?
(2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid has a molecular weight of 247.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfinic acid is sourced from PubChem (CID 14446791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).