[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate

C19H26N2O4 — CID 166249031

IUPAC[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOc1cncc(/C=C/CCOC(=O)C2(CC(C)C)CCNC2=O)c1
InChIInChI=1S/C19H26N2O4/c1-14(2)11-19(7-8-21-17(19)22)18(23)25-9-5-4-6-15-10-16(24-3)13-20-12-15/h4,6,10,12-14H,5,7-9,11H2,1-3H3,(H,21,22)/b6-4+
InChIKeyPWWAJDQYMXKWFS-GQCTYLIASA-N
MW346.43 g/mol
LogP2.59
Rot. Bonds8

About [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate

[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 166249031) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID166249031
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOc1cncc(/C=C/CCOC(=O)C2(CC(C)C)CCNC2=O)c1
InChIInChI=1S/C19H26N2O4/c1-14(2)11-19(7-8-21-17(19)22)18(23)25-9-5-4-6-15-10-16(24-3)13-20-12-15/h4,6,10,12-14H,5,7-9,11H2,1-3H3,(H,21,22)/b6-4+
InChIKeyPWWAJDQYMXKWFS-GQCTYLIASA-N
XLogP2.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-N-[(2,5-difluorophenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide
CID 110203472
(3S,4S)-N-[(2-methoxyphenyl)methyl]-4-(pyridin-3-yloxymethyl)pyrrolidine-3-carboxamide
CID 110203466
(3S,4S)-N~3~-(2-Methoxyphenethyl)-4-[(3-pyridyloxy)methyl]tetrahydro-1H-pyrrole-3-carboxamide
CID 110203467
N-(3-cyclopropyl-3-methylbutyl)-3-(5-methoxy-3-pyridinyl)propanamide
CID 137981215
(2S)-N-[(5-methoxy-3-pyridinyl)methyl]-2,4-dimethylpent-4-enamide
CID 164634724
4,4,4-trifluoro-1-[(3S)-3-[5-[(E,4S)-4-(methylamino)pent-1-enyl]pyridin-3-yl]oxypyrrolidin-1-yl]butan-1-one
CID 118037663
3,3-dimethyl-1-[(3R)-3-[5-[(E,4S)-4-(methylamino)pent-1-enyl]pyridin-3-yl]oxypyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 118037833
[(E,2R)-5-[5-[(3R)-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-2-(methylamino)pent-4-enyl] 2,2,2-trifluoroacetate
CID 118037834
4,4,4-trifluoro-1-[(3R)-3-[5-[(E,4S)-4-(methylamino)pent-1-enyl]pyridin-3-yl]oxypyrrolidin-1-yl]butan-1-one
CID 118048538
3,3,3-trifluoro-1-[(3S)-3-[5-[(E,4S)-4-(methylamino)pent-1-enyl]pyridin-3-yl]oxypyrrolidin-1-yl]propan-1-one
CID 118049482
methyl (3S,4S)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
CID 118132846
methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
CID 122582976

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate (CID 166249031) is [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate is COc1cncc(/C=C/CCOC(=O)C2(CC(C)C)CCNC2=O)c1.
What is the InChIKey of [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is PWWAJDQYMXKWFS-GQCTYLIASA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14(2)11-19(7-8-21-17(19)22)18(23)25-9-5-4-6-15-10-16(24-3)13-20-12-15/h4,6,10,12-14H,5,7-9,11H2,1-3H3,(H,21,22)/b6-4+.
What are the key properties of [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
[(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(5-methoxy-3-pyridinyl)but-3-enyl] 3-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 166249031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).