methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate

C16H19NO2 — CID 134856427

IUPACmethyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(/C=C/c1ccccc1)N1CCCC1
InChIInChI=1S/C16H19NO2/c1-19-16(18)13-15(17-11-5-6-12-17)10-9-14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3/b10-9+,15-13-
InChIKeyPHWDARJAXDDESH-OFPSORBISA-N
MW257.33 g/mol
LogP2.85
Rot. Bonds4

About methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate

methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate (PubChem CID 134856427) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate
PubChem CID134856427
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(/C=C/c1ccccc1)N1CCCC1
InChIInChI=1S/C16H19NO2/c1-19-16(18)13-15(17-11-5-6-12-17)10-9-14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3/b10-9+,15-13-
InChIKeyPHWDARJAXDDESH-OFPSORBISA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5368051
3-(Diethylamino)propyl cinnamate
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methyl (Z)-3-(benzylamino)pent-2-enoate
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methyl (Z)-3-(2-oxopyrrolidin-1-yl)-3-phenylprop-2-enoate
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Methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate
CID 91140204
Ethyl 2-(1-benzylpyrrolidin-3-ylidene)-2-fluoroacetate
CID 175765221
methyl (E)-3-(benzylamino)pent-2-enoate
CID 15786846
Methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 13115063
Methyl 1-benzyl-5-(3-methoxy-3-oxopropyl)-2,3-dihydropyrrole-4-carboxylate
CID 13969936
ethyl (2E)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate
CID 16663439
ethyl (2Z)-2-(2-benzyl-1,3,6,7-tetrahydrocyclohepta[c]pyrrol-5-ylidene)acetate
CID 16663440

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate (CID 134856427) is methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate is COC(=O)/C=C(/C=C/c1ccccc1)N1CCCC1.
What is the InChIKey of methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate?
The InChIKey is PHWDARJAXDDESH-OFPSORBISA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-16(18)13-15(17-11-5-6-12-17)10-9-14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3/b10-9+,15-13-.
What are the key properties of methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate?
methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate has a molecular weight of 257.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-phenyl-3-pyrrolidin-1-ylpenta-2,4-dienoate is sourced from PubChem (CID 134856427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).