[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C24H27NO6 — CID 8641093

IUPAC[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C24H27NO6/c1-28-19-16-21(30-3)20(29-2)15-18(19)11-12-22(26)31-23(17-9-5-4-6-10-17)24(27)25-13-7-8-14-25/h4-6,9-12,15-16,23H,7-8,13-14H2,1-3H3/b12-11+/t23-/m0/s1
InChIKeyKFLWNINNMGNQGD-RGPPVUSESA-N
MW425.48 g/mol
LogP3.63
Rot. Bonds8

About [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 8641093) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID8641093
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C24H27NO6/c1-28-19-16-21(30-3)20(29-2)15-18(19)11-12-22(26)31-23(17-9-5-4-6-10-17)24(27)25-13-7-8-14-25/h4-6,9-12,15-16,23H,7-8,13-14H2,1-3H3/b12-11+/t23-/m0/s1
InChIKeyKFLWNINNMGNQGD-RGPPVUSESA-N
XLogP3.63
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.63
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

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7697931
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7700496
[(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
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2,4,5-trimethoxybenzoate
CID 18198886
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579228
[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 46794103
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7716147
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-fluoro-4-methoxybenzoate
CID 7736918
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7715221
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7704107

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 8641093) is [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)O[C@H](C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is KFLWNINNMGNQGD-RGPPVUSESA-N. The full InChI is InChI=1S/C24H27NO6/c1-28-19-16-21(30-3)20(29-2)15-18(19)11-12-22(26)31-23(17-9-5-4-6-10-17)24(27)25-13-7-8-14-25/h4-6,9-12,15-16,23H,7-8,13-14H2,1-3H3/b12-11+/t23-/m0/s1.
What are the key properties of [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8641093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).