(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

C11H13NO5S — CID 67715796

IUPAC(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
SMILESCOC(=O)C=C[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-11(4-3-8(14)17-2)9(10(15)16)12-6(13)5-7(12)18-11/h3-4,7,9H,5H2,1-2H3,(H,15,16)/t7-,9+,11+/m1/s1
InChIKeyCJNXQVFHLSTMFL-HDBBIHSSSA-N
MW271.29 g/mol
LogP0.23
Rot. Bonds3

About (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

(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 (PubChem CID 67715796) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67715796
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name(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
SMILESCOC(=O)C=C[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-11(4-3-8(14)17-2)9(10(15)16)12-6(13)5-7(12)18-11/h3-4,7,9H,5H2,1-2H3,(H,15,16)/t7-,9+,11+/m1/s1
InChIKeyCJNXQVFHLSTMFL-HDBBIHSSSA-N
XLogP0.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=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-(3-methoxy-3-oxoprop-1-enyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is CJNXQVFHLSTMFL-HDBBIHSSSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-11(4-3-8(14)17-2)9(10(15)16)12-6(13)5-7(12)18-11/h3-4,7,9H,5H2,1-2H3,(H,15,16)/t7-,9+,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 271.29 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67715796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).