tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate

C13H21NO3 — CID 15307581

IUPACtert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate
SMILESC/C=C/C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4/h5,7,10H,6,8-9H2,1-4H3/b7-5+
InChIKeyMQNBXGUCLZPTMZ-FNORWQNLSA-N
MW239.31 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate (PubChem CID 15307581) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate
PubChem CID15307581
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate
SMILESC/C=C/C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4/h5,7,10H,6,8-9H2,1-4H3/b7-5+
InChIKeyMQNBXGUCLZPTMZ-FNORWQNLSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate (CID 15307581) is tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate is C/C=C/C(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate?
The InChIKey is MQNBXGUCLZPTMZ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4/h5,7,10H,6,8-9H2,1-4H3/b7-5+.
What are the key properties of tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-but-2-enoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15307581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).