methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C9H11NO4S — CID 134920335

IUPACmethyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1CN2C(=O)[C@H](C(C)=O)[C@H]2S1
InChIInChI=1S/C9H11NO4S/c1-4(11)6-7(12)10-3-5(9(13)14-2)15-8(6)10/h5-6,8H,3H2,1-2H3/t5-,6-,8+/m0/s1
InChIKeyJQAZLDZWCZKUNK-VMHSAVOQSA-N
MW229.26 g/mol
LogP-0.35
Rot. Bonds2

About methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 134920335) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID134920335
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namemethyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1CN2C(=O)[C@H](C(C)=O)[C@H]2S1
InChIInChI=1S/C9H11NO4S/c1-4(11)6-7(12)10-3-5(9(13)14-2)15-8(6)10/h5-6,8H,3H2,1-2H3/t5-,6-,8+/m0/s1
InChIKeyJQAZLDZWCZKUNK-VMHSAVOQSA-N
XLogP-0.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

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methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
dimethyl thiane-2,6-dicarboxylate
CID 77150229
methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate
CID 90283116
methyl 1-methoxy-4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 126643590
methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
CID 1477501
methyl 1-cyclopropyl-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 118454106
methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
methyl 2,2-dimethyl-3-oxo-1,4-thiazepane-5-carboxylate
CID 14969976
methyl (3R)-1-ethyl-4-oxopiperidine-3-carboxylate
CID 42013947

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 134920335) is methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is COC(=O)[C@@H]1CN2C(=O)[C@H](C(C)=O)[C@H]2S1.
What is the InChIKey of methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is JQAZLDZWCZKUNK-VMHSAVOQSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-4(11)6-7(12)10-3-5(9(13)14-2)15-8(6)10/h5-6,8H,3H2,1-2H3/t5-,6-,8+/m0/s1.
What are the key properties of methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 229.26 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 134920335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).