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

C23H25N3O6 — CID 25147249

IUPACmethyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cccnc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H25N3O6/c1-30-19-8-6-15(11-20(19)31-2)7-9-21(27)26-14-17(12-18(26)23(29)32-3)25-22(28)16-5-4-10-24-13-16/h4-11,13,17-18H,12,14H2,1-3H3,(H,25,28)/b9-7+/t17-,18-/m0/s1
InChIKeyKTJDKDVTYIKQCS-AZGCOUAMSA-N
MW439.47 g/mol
LogP1.68
Rot. Bonds7

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

methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 25147249) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID25147249
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Namemethyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cccnc2)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H25N3O6/c1-30-19-8-6-15(11-20(19)31-2)7-9-21(27)26-14-17(12-18(26)23(29)32-3)25-22(28)16-5-4-10-24-13-16/h4-11,13,17-18H,12,14H2,1-3H3,(H,25,28)/b9-7+/t17-,18-/m0/s1
InChIKeyKTJDKDVTYIKQCS-AZGCOUAMSA-N
XLogP1.68
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate
CID 141075521
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-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
CID 58233842
N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 72854792
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate (CID 25147249) is methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2cccnc2)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-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is KTJDKDVTYIKQCS-AZGCOUAMSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-30-19-8-6-15(11-20(19)31-2)7-9-21(27)26-14-17(12-18(26)23(29)32-3)25-22(28)16-5-4-10-24-13-16/h4-11,13,17-18H,12,14H2,1-3H3,(H,25,28)/b9-7+/t17-,18-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25147249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).