[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H23NO6 — CID 7736777

IUPAC[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)cc2c1OCCO2
InChIInChI=1S/C22H23NO6/c1-26-17-13-16(14-18-20(17)28-12-11-27-18)22(25)29-19(15-7-3-2-4-8-15)21(24)23-9-5-6-10-23/h2-4,7-8,13-14,19H,5-6,9-12H2,1H3/t19-/m1/s1
InChIKeyHHYCKLUGNBGYFC-LJQANCHMSA-N
MW397.43 g/mol
LogP2.99
Rot. Bonds5

About [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7736777) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7736777
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)cc2c1OCCO2
InChIInChI=1S/C22H23NO6/c1-26-17-13-16(14-18-20(17)28-12-11-27-18)22(25)29-19(15-7-3-2-4-8-15)21(24)23-9-5-6-10-23/h2-4,7-8,13-14,19H,5-6,9-12H2,1H3/t19-/m1/s1
InChIKeyHHYCKLUGNBGYFC-LJQANCHMSA-N
XLogP2.99
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[(1R)-2-oxo-1,2-diphenylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066974
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067166
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8908487
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8913702
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-fluoro-4-methoxybenzoate
CID 7736918
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7704107
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate
CID 51110254
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 27734150
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-aminobenzoate
CID 7602095
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7698906

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7736777) is [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)cc2c1OCCO2.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is HHYCKLUGNBGYFC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23NO6/c1-26-17-13-16(14-18-20(17)28-12-11-27-18)22(25)29-19(15-7-3-2-4-8-15)21(24)23-9-5-6-10-23/h2-4,7-8,13-14,19H,5-6,9-12H2,1H3/t19-/m1/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7736777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).