tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate

C15H28N2O3 — CID 103854445

IUPACtert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate
SMILESC=CCCOCCNC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O3/c1-5-6-10-19-11-8-16-13-7-9-17(12-13)14(18)20-15(2,3)4/h5,13,16H,1,6-12H2,2-4H3
InChIKeyQOXLJZIYKJETJF-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.18
Rot. Bonds7

About tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate

tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate (PubChem CID 103854445) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate
PubChem CID103854445
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate
SMILESC=CCCOCCNC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O3/c1-5-6-10-19-11-8-16-13-7-9-17(12-13)14(18)20-15(2,3)4/h5,13,16H,1,6-12H2,2-4H3
InChIKeyQOXLJZIYKJETJF-UHFFFAOYSA-N
XLogP2.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate (CID 103854445) is tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate is C=CCCOCCNC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate?
The InChIKey is QOXLJZIYKJETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-5-6-10-19-11-8-16-13-7-9-17(12-13)14(18)20-15(2,3)4/h5,13,16H,1,6-12H2,2-4H3.
What are the key properties of tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-but-3-enoxyethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103854445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).