[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate

C22H25NO5 — CID 98285168

IUPAC[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C22H25NO5/c1-21(2)9-15-10-22(3,12-21)13-23(15)18(24)11-27-19(25)16-8-14-6-4-5-7-17(14)28-20(16)26/h4-8,15H,9-13H2,1-3H3/t15-,22+/m0/s1
InChIKeyOTHSNUSLUNTTQV-OYHNWAKOSA-N
MW383.44 g/mol
LogP3.38
Rot. Bonds3

About [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate

[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate (PubChem CID 98285168) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate
PubChem CID98285168
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C22H25NO5/c1-21(2)9-15-10-22(3,12-21)13-23(15)18(24)11-27-19(25)16-8-14-6-4-5-7-17(14)28-20(16)26/h4-8,15H,9-13H2,1-3H3/t15-,22+/m0/s1
InChIKeyOTHSNUSLUNTTQV-OYHNWAKOSA-N
XLogP3.38
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate (CID 98285168) is [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cc3ccccc3oc2=O)C1.
What is the InChIKey of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate?
The InChIKey is OTHSNUSLUNTTQV-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H25NO5/c1-21(2)9-15-10-22(3,12-21)13-23(15)18(24)11-27-19(25)16-8-14-6-4-5-7-17(14)28-20(16)26/h4-8,15H,9-13H2,1-3H3/t15-,22+/m0/s1.
What are the key properties of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate?
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 98285168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).