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

C14H25NO2 — CID 10399613

IUPACtert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
SMILESCCC/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-5-6-7-9-12-10-8-11-15(12)13(16)17-14(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+
InChIKeyDCOMUGMXSWRBRL-VQHVLOKHSA-N
MW239.36 g/mol
LogP3.74
Rot. Bonds3

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

tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 10399613) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
PubChem CID10399613
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
SMILESCCC/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-5-6-7-9-12-10-8-11-15(12)13(16)17-14(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+
InChIKeyDCOMUGMXSWRBRL-VQHVLOKHSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate (CID 10399613) is tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate is CCC/C=C/C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is DCOMUGMXSWRBRL-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-6-7-9-12-10-8-11-15(12)13(16)17-14(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+.
What are the key properties of tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10399613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).