tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C13H21NO3 — CID 88567853

IUPACtert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1/C=C/C=O
InChIInChI=1S/C13H21NO3/c1-10-7-8-14(11(10)6-5-9-15)12(16)17-13(2,3)4/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t10-,11+/m0/s1
InChIKeyJMTDCBYZSGWBQW-PFDYWKIBSA-N
MW239.31 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 88567853) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID88567853
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1/C=C/C=O
InChIInChI=1S/C13H21NO3/c1-10-7-8-14(11(10)6-5-9-15)12(16)17-13(2,3)4/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t10-,11+/m0/s1
InChIKeyJMTDCBYZSGWBQW-PFDYWKIBSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-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

tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate
CID 91342060
tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 58525460
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl 6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 160788675
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
CID 89131625
CID 89131625
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 16732142
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 88567853) is tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1/C=C/C=O.
What is the InChIKey of tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is JMTDCBYZSGWBQW-PFDYWKIBSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10-7-8-14(11(10)6-5-9-15)12(16)17-13(2,3)4/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88567853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).