tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate

C13H24N2O2 — CID 126844522

IUPACtert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C/CCN
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-6-8-11(15)7-4-5-9-14/h4,7,11H,5-6,8-10,14H2,1-3H3/b7-4+
InChIKeyRHHCEBRQIAJQCN-QPJJXVBHSA-N
MW240.35 g/mol
LogP2.29
Rot. Bonds3

About tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 126844522) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID126844522
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C/CCN
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-6-8-11(15)7-4-5-9-14/h4,7,11H,5-6,8-10,14H2,1-3H3/b7-4+
InChIKeyRHHCEBRQIAJQCN-QPJJXVBHSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl 2-[(Z)-2-sulfamoylethenyl]pyrrolidine-1-carboxylate
CID 175162311
tert-butyl (2R)-2-(2-sulfamoylethenyl)pyrrolidine-1-carboxylate
CID 175741866
tert-butyl 3-[(E)-4-aminobut-1-enyl]piperidine-1-carboxylate
CID 126844516
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 68765292
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate (CID 126844522) is tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1/C=C/CCN.
What is the InChIKey of tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is RHHCEBRQIAJQCN-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-10-6-8-11(15)7-4-5-9-14/h4,7,11H,5-6,8-10,14H2,1-3H3/b7-4+.
What are the key properties of tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126844522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).