methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate

C10H7NO4 — CID 7053675

IUPACmethyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate
SMILESCOC(=O)[C@]12ON1c1ccccc1C2=O
InChIInChI=1S/C10H7NO4/c1-14-9(13)10-8(12)6-4-2-3-5-7(6)11(10)15-10/h2-5H,1H3/t10-,11?/m0/s1
InChIKeyIDUZWGCAKFWEHI-VUWPPUDQSA-N
MW205.17 g/mol
LogP0.50
Rot. Bonds1

About methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate

methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate (PubChem CID 7053675) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate
PubChem CID7053675
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Namemethyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate
SMILESCOC(=O)[C@]12ON1c1ccccc1C2=O
InChIInChI=1S/C10H7NO4/c1-14-9(13)10-8(12)6-4-2-3-5-7(6)11(10)15-10/h2-5H,1H3/t10-,11?/m0/s1
InChIKeyIDUZWGCAKFWEHI-VUWPPUDQSA-N
XLogP0.50
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
N-methyl-3'-oxospiro[cyclopropane-1,2'-indole]-1'-carboxamide
CID 12701942
1-acetyl-2-but-3-en-2-yl-2-methylindol-3-one
CID 10847818
ethyl (3R,3aS)-2,2-dimethyl-4-oxo-3a-phenyl-3H-[1,2]oxazolo[2,3-a]indole-3-carboxylate
CID 11024568
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
CID 16754218
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
CID 132937224
CID 132937224
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594319

Frequently Asked Questions

What is the IUPAC name of methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate?
The IUPAC name of methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate (CID 7053675) is methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate.
What is the SMILES notation for methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate?
The canonical SMILES for methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate is COC(=O)[C@]12ON1c1ccccc1C2=O.
What is the InChIKey of methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate?
The InChIKey is IDUZWGCAKFWEHI-VUWPPUDQSA-N. The full InChI is InChI=1S/C10H7NO4/c1-14-9(13)10-8(12)6-4-2-3-5-7(6)11(10)15-10/h2-5H,1H3/t10-,11?/m0/s1.
What are the key properties of methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate?
methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate has a molecular weight of 205.17 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate is sourced from PubChem (CID 7053675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).