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

C17H31NO2 — CID 138975109

IUPACtert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate
SMILESCCCCCC/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO2/c1-5-6-7-8-9-10-12-15-13-11-14-18(15)16(19)20-17(2,3)4/h10,12,15H,5-9,11,13-14H2,1-4H3/b12-10+
InChIKeyBPSKXDBXQZZKKT-ZRDIBKRKSA-N
MW281.44 g/mol
LogP4.91
Rot. Bonds6

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

tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 138975109) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate
PubChem CID138975109
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nametert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate
SMILESCCCCCC/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO2/c1-5-6-7-8-9-10-12-15-13-11-14-18(15)16(19)20-17(2,3)4/h10,12,15H,5-9,11,13-14H2,1-4H3/b12-10+
InChIKeyBPSKXDBXQZZKKT-ZRDIBKRKSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate (CID 138975109) is tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate is CCCCCC/C=C/C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is BPSKXDBXQZZKKT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H31NO2/c1-5-6-7-8-9-10-12-15-13-11-14-18(15)16(19)20-17(2,3)4/h10,12,15H,5-9,11,13-14H2,1-4H3/b12-10+.
What are the key properties of tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-oct-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138975109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).