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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Related Compounds

tert-butyl (S)-2-carbamoylpyrrolidine-1-carboxylate
CID 7019053
tert-butyl (2S)-2-[(cyanomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11514361
D-1-N-Boc-prolinamide
CID 2756826
1,1-Dimethylethyl 2-(aminocarbonyl)-1-pyrrolidinecarboxylate
CID 3016886
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 155565029
tert-butyl (2S)-2-(tert-butylcarbamoyl)pyrrolidine-1-carboxylate
CID 677832
tert-Butyl 2-[(tert-butylamino)carbonyl]-1-pyrrolidinecarboxylate
CID 550867
tert-butyl 4-((2S)-pyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 50986445
(S)-Tert-butyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 10376478
tert-butyl (2S)-2-(2-aminoethylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225549
tert-butyl (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126653795
tert-butyl (2S,4R)-4-fluoro-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 126670545

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).