tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate

C13H21NO4 — CID 56993490

IUPACtert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C=CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-5-6-10(14)7-8-11(15)17-4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyBJJSQNNWYGUKFT-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 56993490) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
PubChem CID56993490
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C=CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-5-6-10(14)7-8-11(15)17-4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyBJJSQNNWYGUKFT-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
tert-butyl 2-[(Z)-2-sulfamoylethenyl]pyrrolidine-1-carboxylate
CID 175162311
tert-butyl (2R)-2-(2-sulfamoylethenyl)pyrrolidine-1-carboxylate
CID 175741866
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate
CID 11722990
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522
tert-butyl (2S)-2-[(E)-2-hydroxy-2-methoxyethenyl]piperidine-1-carboxylate
CID 10400233
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate (CID 56993490) is tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate is COC(=O)C=CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is BJJSQNNWYGUKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-5-6-10(14)7-8-11(15)17-4/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 56993490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).