tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate

C13H22N2O3 — CID 110406564

IUPACtert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
SMILESC=CCNC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-5-8-14-11(16)10-7-6-9-15(10)12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16)
InChIKeyYIDJBSFODAJSRD-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.69
Rot. Bonds3

About tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 110406564) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID110406564
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
SMILESC=CCNC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-5-8-14-11(16)10-7-6-9-15(10)12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16)
InChIKeyYIDJBSFODAJSRD-UHFFFAOYSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.69
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 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate (CID 110406564) is tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate is C=CCNC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is YIDJBSFODAJSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-8-14-11(16)10-7-6-9-15(10)12(17)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16).
What are the key properties of tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 110406564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).