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

C26H30N2O6 — CID 141075521

IUPACmethyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H30N2O6/c1-32-22-12-9-19(15-23(22)33-2)11-14-25(30)28-17-20(16-21(28)26(31)34-3)27-24(29)13-10-18-7-5-4-6-8-18/h4-9,11-12,14-15,20-21H,10,13,16-17H2,1-3H3,(H,27,29)/b14-11+/t20-,21-/m0/s1
InChIKeyDVOZVCWVVSTYMY-SAAUVRMOSA-N
MW466.53 g/mol
LogP2.61
Rot. Bonds9

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

methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate (PubChem CID 141075521) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate
PubChem CID141075521
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Namemethyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H30N2O6/c1-32-22-12-9-19(15-23(22)33-2)11-14-25(30)28-17-20(16-21(28)26(31)34-3)27-24(29)13-10-18-7-5-4-6-8-18/h4-9,11-12,14-15,20-21H,10,13,16-17H2,1-3H3,(H,27,29)/b14-11+/t20-,21-/m0/s1
InChIKeyDVOZVCWVVSTYMY-SAAUVRMOSA-N
XLogP2.61
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.61
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 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 141060751
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
(2S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxamide
CID 25147252
methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
CID 141116158
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 808594
3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17223157
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 70092662
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate (CID 141075521) is methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccccc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate?
The InChIKey is DVOZVCWVVSTYMY-SAAUVRMOSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-32-22-12-9-19(15-23(22)33-2)11-14-25(30)28-17-20(16-21(28)26(31)34-3)27-24(29)13-10-18-7-5-4-6-8-18/h4-9,11-12,14-15,20-21H,10,13,16-17H2,1-3H3,(H,27,29)/b14-11+/t20-,21-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 141075521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).