ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate

C15H23NO3 — CID 16680382

IUPACethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate
SMILESC=CCCCN1C(=O)CC[C@H]1C(=C)CC(=O)OCC
InChIInChI=1S/C15H23NO3/c1-4-6-7-10-16-13(8-9-14(16)17)12(3)11-15(18)19-5-2/h4,13H,1,3,5-11H2,2H3/t13-/m0/s1
InChIKeyIZWDFTHBYKKCGQ-ZDUSSCGKSA-N
MW265.35 g/mol
LogP2.45
Rot. Bonds8

About ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate

ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate (PubChem CID 16680382) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate
PubChem CID16680382
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate
SMILESC=CCCCN1C(=O)CC[C@H]1C(=C)CC(=O)OCC
InChIInChI=1S/C15H23NO3/c1-4-6-7-10-16-13(8-9-14(16)17)12(3)11-15(18)19-5-2/h4,13H,1,3,5-11H2,2H3/t13-/m0/s1
InChIKeyIZWDFTHBYKKCGQ-ZDUSSCGKSA-N
XLogP2.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
CID 135055364
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
N-hex-5-enyl-N-methyl-3-(5-oxooxolan-2-yl)propanamide
CID 68151060
Ethyl 3-(1-methylpyrrolidin-2-yl)pent-4-enoate
CID 141799859
ethyl 2-[(8S)-3-oxo-5,6,7,8-tetrahydropyrrolizin-1-yl]acetate
CID 10081816
methyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 10705040
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 11067345
methyl (3R)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]pent-4-enoate
CID 11161063
methyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
CID 44475802
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 101582778
Methyl 3-(1-methylpyrrolidin-2-yl)but-3-enoate
CID 117268528

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate?
The IUPAC name of ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate (CID 16680382) is ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate.
What is the SMILES notation for ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate?
The canonical SMILES for ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate is C=CCCCN1C(=O)CC[C@H]1C(=C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate?
The InChIKey is IZWDFTHBYKKCGQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-6-7-10-16-13(8-9-14(16)17)12(3)11-15(18)19-5-2/h4,13H,1,3,5-11H2,2H3/t13-/m0/s1.
What are the key properties of ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate?
ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate has a molecular weight of 265.35 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate is sourced from PubChem (CID 16680382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).