tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate

C14H21NO3 — CID 101229570

IUPACtert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate
SMILESC/C=C/C=C/N1C(=O)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-6-7-10-15-11(8-9-12(15)16)13(17)18-14(2,3)4/h5-7,10-11H,8-9H2,1-4H3/b6-5+,10-7+/t11-/m0/s1
InChIKeyBALMKTRDWKVIEA-ZYIGVVBRSA-N
MW251.33 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate (PubChem CID 101229570) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate
PubChem CID101229570
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate
SMILESC/C=C/C=C/N1C(=O)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-6-7-10-15-11(8-9-12(15)16)13(17)18-14(2,3)4/h5-7,10-11H,8-9H2,1-4H3/b6-5+,10-7+/t11-/m0/s1
InChIKeyBALMKTRDWKVIEA-ZYIGVVBRSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-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

2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate
CID 81003015
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
ditert-butyl (2S,4R)-4-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 11727161
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate
CID 101229583
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
CID 59074453
CID 59074453
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate (CID 101229570) is tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate is C/C=C/C=C/N1C(=O)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate?
The InChIKey is BALMKTRDWKVIEA-ZYIGVVBRSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-6-7-10-15-11(8-9-12(15)16)13(17)18-14(2,3)4/h5-7,10-11H,8-9H2,1-4H3/b6-5+,10-7+/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 101229570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).