methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate

C20H26N2O6 — CID 141060751

IUPACmethyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
SMILESCCC(=O)NC1CC(C(=O)OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C20H26N2O6/c1-5-18(23)21-14-11-15(20(25)28-4)22(12-14)19(24)9-7-13-6-8-16(26-2)17(10-13)27-3/h6-10,14-15H,5,11-12H2,1-4H3,(H,21,23)/b9-7+
InChIKeyIOMHIXDCOYLLAG-VQHVLOKHSA-N
MW390.44 g/mol
LogP1.39
Rot. Bonds7

About methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate

methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate (PubChem CID 141060751) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
PubChem CID141060751
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namemethyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
SMILESCCC(=O)NC1CC(C(=O)OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C20H26N2O6/c1-5-18(23)21-14-11-15(20(25)28-4)22(12-14)19(24)9-7-13-6-8-16(26-2)17(10-13)27-3/h6-10,14-15H,5,11-12H2,1-4H3,(H,21,23)/b9-7+
InChIKeyIOMHIXDCOYLLAG-VQHVLOKHSA-N
XLogP1.39
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate
CID 141075521
methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate
CID 25147249
methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate
CID 141060726
methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate
CID 25147156
methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
CID 141116158
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide
CID 25147252
methyl 4-(hexanoylamino)-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
CID 141060753

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate (CID 141060751) is methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate is CCC(=O)NC1CC(C(=O)OC)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate?
The InChIKey is IOMHIXDCOYLLAG-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-5-18(23)21-14-11-15(20(25)28-4)22(12-14)19(24)9-7-13-6-8-16(26-2)17(10-13)27-3/h6-10,14-15H,5,11-12H2,1-4H3,(H,21,23)/b9-7+.
What are the key properties of methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate?
methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 141060751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).