tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate

C13H23NO2 — CID 140992401

IUPACtert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(C)(C)C)C1CCNC1
InChIInChI=1S/C13H23NO2/c1-9(2)11(10-6-7-14-8-10)12(15)16-13(3,4)5/h10-11,14H,1,6-8H2,2-5H3
InChIKeyDOZQQCCQUNPPIT-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate

tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate (PubChem CID 140992401) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate
PubChem CID140992401
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(C)(C)C)C1CCNC1
InChIInChI=1S/C13H23NO2/c1-9(2)11(10-6-7-14-8-10)12(15)16-13(3,4)5/h10-11,14H,1,6-8H2,2-5H3
InChIKeyDOZQQCCQUNPPIT-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate?
The IUPAC name of tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate (CID 140992401) is tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate.
What is the SMILES notation for tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate?
The canonical SMILES for tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate is C=C(C)C(C(=O)OC(C)(C)C)C1CCNC1.
What is the InChIKey of tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate?
The InChIKey is DOZQQCCQUNPPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(2)11(10-6-7-14-8-10)12(15)16-13(3,4)5/h10-11,14H,1,6-8H2,2-5H3.
What are the key properties of tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate?
tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate is sourced from PubChem (CID 140992401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).