tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate

C12H19NO3 — CID 10751669

IUPACtert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate
SMILESCC/C=C1\C[C@@H](C(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C12H19NO3/c1-5-6-8-7-9(13-10(8)14)11(15)16-12(2,3)4/h6,9H,5,7H2,1-4H3,(H,13,14)/b8-6+/t9-/m0/s1
InChIKeyKEGGQUDTTYWFOC-ORZBULNSSA-N
MW225.29 g/mol
LogP1.55
Rot. Bonds2

About tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate

tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate (PubChem CID 10751669) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate
PubChem CID10751669
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate
SMILESCC/C=C1\C[C@@H](C(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C12H19NO3/c1-5-6-8-7-9(13-10(8)14)11(15)16-12(2,3)4/h6,9H,5,7H2,1-4H3,(H,13,14)/b8-6+/t9-/m0/s1
InChIKeyKEGGQUDTTYWFOC-ORZBULNSSA-N
XLogP1.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 15288513
N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate
CID 134820072
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
Butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 123793197
tert-butyl ((2E,4Z,7Z)-deca-2,4,7-trienoyl)-L-glutaminate
CID 138376560
tert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-2-carboxylate
CID 10560446
ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate
CID 10852518

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate (CID 10751669) is tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate is CC/C=C1\C[C@@H](C(=O)OC(C)(C)C)NC1=O.
What is the InChIKey of tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate?
The InChIKey is KEGGQUDTTYWFOC-ORZBULNSSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-8-7-9(13-10(8)14)11(15)16-12(2,3)4/h6,9H,5,7H2,1-4H3,(H,13,14)/b8-6+/t9-/m0/s1.
What are the key properties of tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate?
tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4E)-5-oxo-4-propylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 10751669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).