ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate

C8H11NO3 — CID 15288513

IUPACethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)NC1=O
InChIInChI=1S/C8H11NO3/c1-3-12-8(11)6-4-5(2)7(10)9-6/h6H,2-4H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyIVRHPQDKQKQGQC-LURJTMIESA-N
MW169.18 g/mol
LogP-0.01
Rot. Bonds2

About ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate (PubChem CID 15288513) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
PubChem CID15288513
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)NC1=O
InChIInChI=1S/C8H11NO3/c1-3-12-8(11)6-4-5(2)7(10)9-6/h6H,2-4H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyIVRHPQDKQKQGQC-LURJTMIESA-N
XLogP-0.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylene-5-oxoproline
CID 23588662
ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 171354154
tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 171356582
4-Methylene-5-oxo-L-proline methyl ester
CID 10855700
butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 123740397
Ethyl (r)-4-methylene-5-oxoprolinate
CID 143565189
(E)-3,7-Dimethylocta-2,6-dienyl 5-oxo-DL-prolinate
CID 6454890
[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840764
ethyl N-methacryloyl-5-oxo-2-pyrrolidinecarboxylate
CID 11096270
Butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 123793197
tert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-2-carboxylate
CID 10560446
tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate
CID 10751669

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate (CID 15288513) is ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate is C=C1C[C@@H](C(=O)OCC)NC1=O.
What is the InChIKey of ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IVRHPQDKQKQGQC-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-12-8(11)6-4-5(2)7(10)9-6/h6H,2-4H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 15288513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).