tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate

C13H21NO4 — CID 123793846

IUPACtert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=C(C(=O)OC)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-9(11(15)17-5)10-6-7-14(8-10)12(16)18-13(2,3)4/h10H,1,6-8H2,2-5H3
InChIKeyZNMQCRIVSNUBSE-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate (PubChem CID 123793846) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
PubChem CID123793846
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate
SMILESC=C(C(=O)OC)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-9(11(15)17-5)10-6-7-14(8-10)12(16)18-13(2,3)4/h10H,1,6-8H2,2-5H3
InChIKeyZNMQCRIVSNUBSE-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate (CID 123793846) is tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate is C=C(C(=O)OC)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZNMQCRIVSNUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(11(15)17-5)10-6-7-14(8-10)12(16)18-13(2,3)4/h10H,1,6-8H2,2-5H3.
What are the key properties of tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxy-3-oxoprop-1-en-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123793846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).