[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C24H25NO6 — CID 8908487

IUPAC[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)cc2c1OCCO2
InChIInChI=1S/C24H25NO6/c1-28-19-15-17(16-20-23(19)30-14-13-29-20)9-10-21(26)31-22(18-7-3-2-4-8-18)24(27)25-11-5-6-12-25/h2-4,7-10,15-16,22H,5-6,11-14H2,1H3/b10-9+/t22-/m1/s1
InChIKeyMHABFUVUFZLXPD-DGSRBQDKSA-N
MW423.47 g/mol
LogP3.39
Rot. Bonds6

About [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8908487) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
PubChem CID8908487
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)cc2c1OCCO2
InChIInChI=1S/C24H25NO6/c1-28-19-15-17(16-20-23(19)30-14-13-29-20)9-10-21(26)31-22(18-7-3-2-4-8-18)24(27)25-11-5-6-12-25/h2-4,7-10,15-16,22H,5-6,11-14H2,1H3/b10-9+/t22-/m1/s1
InChIKeyMHABFUVUFZLXPD-DGSRBQDKSA-N
XLogP3.39
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7736777
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8641093
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7700496
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7697931
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675100
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8835462
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675279
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7716147
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675201
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675297

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The IUPAC name of [(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) is [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)cc2c1OCCO2.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The InChIKey is MHABFUVUFZLXPD-DGSRBQDKSA-N. The full InChI is InChI=1S/C24H25NO6/c1-28-19-15-17(16-20-23(19)30-14-13-29-20)9-10-21(26)31-22(18-7-3-2-4-8-18)24(27)25-11-5-6-12-25/h2-4,7-10,15-16,22H,5-6,11-14H2,1H3/b10-9+/t22-/m1/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 423.47 g/mol, XLogP of 3.39, 6 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] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8908487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).