ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate

C19H21NO6 — CID 122376726

IUPACethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate
SMILESCCOC(=O)[C@]12C[C@H](C(=O)N3CCOCC3)[C@H]1c1ccccc1OC2=O
InChIInChI=1S/C19H21NO6/c1-2-25-17(22)19-11-13(16(21)20-7-9-24-10-8-20)15(19)12-5-3-4-6-14(12)26-18(19)23/h3-6,13,15H,2,7-11H2,1H3/t13-,15+,19-/m0/s1
InChIKeyBEYJYWLNKYEIRQ-OHNRDTAOSA-N
MW359.38 g/mol
LogP1.12
Rot. Bonds3

About ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate

ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate (PubChem CID 122376726) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate
PubChem CID122376726
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate
SMILESCCOC(=O)[C@]12C[C@H](C(=O)N3CCOCC3)[C@H]1c1ccccc1OC2=O
InChIInChI=1S/C19H21NO6/c1-2-25-17(22)19-11-13(16(21)20-7-9-24-10-8-20)15(19)12-5-3-4-6-14(12)26-18(19)23/h3-6,13,15H,2,7-11H2,1H3/t13-,15+,19-/m0/s1
InChIKeyBEYJYWLNKYEIRQ-OHNRDTAOSA-N
XLogP1.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate?
The IUPAC name of ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate (CID 122376726) is ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate.
What is the SMILES notation for ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate?
The canonical SMILES for ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate is CCOC(=O)[C@]12C[C@H](C(=O)N3CCOCC3)[C@H]1c1ccccc1OC2=O.
What is the InChIKey of ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate?
The InChIKey is BEYJYWLNKYEIRQ-OHNRDTAOSA-N. The full InChI is InChI=1S/C19H21NO6/c1-2-25-17(22)19-11-13(16(21)20-7-9-24-10-8-20)15(19)12-5-3-4-6-14(12)26-18(19)23/h3-6,13,15H,2,7-11H2,1H3/t13-,15+,19-/m0/s1.
What are the key properties of ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate?
ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate is sourced from PubChem (CID 122376726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).