(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H15NO5S — CID 22873178

IUPAC(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC(=O)/C=C/[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-18-9(15)4-5-12(2)10(11(16)17)13-7(14)6-8(13)19-12/h4-5,8,10H,3,6H2,1-2H3,(H,16,17)/b5-4+/t8-,10+,12+/m1/s1
InChIKeyVEXFGTVEBORURF-QADNYYHBSA-N
MW285.32 g/mol
LogP0.62
Rot. Bonds4

About (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22873178) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22873178
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC(=O)/C=C/[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-18-9(15)4-5-12(2)10(11(16)17)13-7(14)6-8(13)19-12/h4-5,8,10H,3,6H2,1-2H3,(H,16,17)/b5-4+/t8-,10+,12+/m1/s1
InChIKeyVEXFGTVEBORURF-QADNYYHBSA-N
XLogP0.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,5R)-3-(3-methoxy-3-oxoprop-1-enyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67715796
(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67934131
(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22814937
3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 19045205
(5R)-3-acetyloxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70590088
(2S,3S,5R)-3-[(Z)-(1-cyclopropyl-2-oxopyrrolidin-3-ylidene)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67716413
benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57245417
CID 175826025
CID 175826025
(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;2-hydroxy-N-phenylacetamide
CID 70218931
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57083513
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873171
3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 11762172

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22873178) is (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOC(=O)/C=C/[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VEXFGTVEBORURF-QADNYYHBSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-18-9(15)4-5-12(2)10(11(16)17)13-7(14)6-8(13)19-12/h4-5,8,10H,3,6H2,1-2H3,(H,16,17)/b5-4+/t8-,10+,12+/m1/s1.
What are the key properties of (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22873178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).