methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate

C13H17NO3 — CID 10609800

IUPACmethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate
SMILESC=CCCCN1C(=O)CC[C@H]1C#CC(=O)OC
InChIInChI=1S/C13H17NO3/c1-3-4-5-10-14-11(6-8-12(14)15)7-9-13(16)17-2/h3,11H,1,4-6,8,10H2,2H3/t11-/m0/s1
InChIKeyZEEHMKHICYFURZ-NSHDSACASA-N
MW235.28 g/mol
LogP1.12
Rot. Bonds4

About methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate

methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate (PubChem CID 10609800) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate
PubChem CID10609800
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate
SMILESC=CCCCN1C(=O)CC[C@H]1C#CC(=O)OC
InChIInChI=1S/C13H17NO3/c1-3-4-5-10-14-11(6-8-12(14)15)7-9-13(16)17-2/h3,11H,1,4-6,8,10H2,2H3/t11-/m0/s1
InChIKeyZEEHMKHICYFURZ-NSHDSACASA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.12
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-ethynyl-1-pent-4-enylpyrrolidin-2-one
CID 10725992
(5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one
CID 10750240
(5R)-5-ethynyl-1-pent-4-enylpyrrolidin-2-one
CID 134872444
methyl 3-[(2R)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate
CID 134918869
Butyl 2-ethenyl-5-oxopyrrolidine-1-carboxylate
CID 151016635
Methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one
CID 169219029
(5S)-5-(2-deuterioethynyl)-1-pent-4-enylpyrrolidin-2-one
CID 10607419
1-Hept-1-en-4-yl-5-prop-2-ynylpyrrolidin-2-one
CID 11276029

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate?
The IUPAC name of methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate (CID 10609800) is methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate?
The canonical SMILES for methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate is C=CCCCN1C(=O)CC[C@H]1C#CC(=O)OC.
What is the InChIKey of methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate?
The InChIKey is ZEEHMKHICYFURZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-5-10-14-11(6-8-12(14)15)7-9-13(16)17-2/h3,11H,1,4-6,8,10H2,2H3/t11-/m0/s1.
What are the key properties of methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate?
methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate has a molecular weight of 235.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate is sourced from PubChem (CID 10609800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).