ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate

C16H25NO3 — CID 102589554

IUPACethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCCCN1C(=O)C(C)C[C@@]1(CC=C)C(=O)OCC
InChIInChI=1S/C16H25NO3/c1-5-8-9-11-17-14(18)13(4)12-16(17,10-6-2)15(19)20-7-3/h5-6,13H,1-2,7-12H2,3-4H3/t13?,16-/m0/s1
InChIKeyMPLZSLDOUWFFGC-VYIIXAMBSA-N
MW279.38 g/mol
LogP2.70
Rot. Bonds8

About ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate

ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 102589554) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID102589554
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCCCN1C(=O)C(C)C[C@@]1(CC=C)C(=O)OCC
InChIInChI=1S/C16H25NO3/c1-5-8-9-11-17-14(18)13(4)12-16(17,10-6-2)15(19)20-7-3/h5-6,13H,1-2,7-12H2,3-4H3/t13?,16-/m0/s1
InChIKeyMPLZSLDOUWFFGC-VYIIXAMBSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.70
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 (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate
CID 100985639
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CID 11769750
diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate
CID 135007325
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
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CID 71725973
trans-prop-2-enyl (1R,2S)-1-methyl-2-pent-4-enoxycyclopropane-1-carboxylate
CID 53305501
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
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CID 158614970
ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate
CID 14200664
ethyl 2-but-3-enyl-5-oxopyrrolidine-2-carboxylate
CID 154676193

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate (CID 102589554) is ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate is C=CCCCN1C(=O)C(C)C[C@@]1(CC=C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is MPLZSLDOUWFFGC-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-8-9-11-17-14(18)13(4)12-16(17,10-6-2)15(19)20-7-3/h5-6,13H,1-2,7-12H2,3-4H3/t13?,16-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate?
ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 102589554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).