tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate

C15H25NO4 — CID 54194372

IUPACtert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=C(CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)OCC
InChIInChI=1S/C15H25NO4/c1-6-19-13(17)11(2)9-12-7-8-16(10-12)14(18)20-15(3,4)5/h12H,2,6-10H2,1,3-5H3
InChIKeyPKTNTUPRRTXUBK-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.75
Rot. Bonds4

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

tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 54194372) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID54194372
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=C(CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)OCC
InChIInChI=1S/C15H25NO4/c1-6-19-13(17)11(2)9-12-7-8-16(10-12)14(18)20-15(3,4)5/h12H,2,6-10H2,1,3-5H3
InChIKeyPKTNTUPRRTXUBK-UHFFFAOYSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate (CID 54194372) is tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate is C=C(CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)OCC.
What is the InChIKey of tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is PKTNTUPRRTXUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-19-13(17)11(2)9-12-7-8-16(10-12)14(18)20-15(3,4)5/h12H,2,6-10H2,1,3-5H3.
What are the key properties of tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54194372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).