2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid

C12H19NO3 — CID 129072485

IUPAC2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid
SMILESC=CCC1C(=O)CN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-8-9(14)7-13(11(15)16)10(8)12(2,3)4/h5,8,10H,1,6-7H2,2-4H3,(H,15,16)
InChIKeyZGGDAMPLMLOEDK-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.16
Rot. Bonds2

About 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid

2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid (PubChem CID 129072485) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid
PubChem CID129072485
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid
SMILESC=CCC1C(=O)CN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-8-9(14)7-13(11(15)16)10(8)12(2,3)4/h5,8,10H,1,6-7H2,2-4H3,(H,15,16)
InChIKeyZGGDAMPLMLOEDK-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 159075373
CID 159075373
(2S)-2-prop-2-enylpyrrolidine-1-carboxylic acid
CID 175456128
(4S)-1-tert-butyl-4-prop-2-enylpyrrolidin-3-one
CID 90008465
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 66669431
1-methyl-3,4-bis(prop-2-enyl)pyrrolidine-2,5-dione
CID 155096687
2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
CID 66733574
2-tert-butyl-3-iodoazetidine-1-carboxylic acid
CID 68657864
4-tert-butyl-5-prop-2-enylcyclopent-2-en-1-one
CID 130030323
2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
CID 87167744
4-acetyl-1-tert-butyl-3-prop-2-enylpiperazin-2-one
CID 155151416
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid (CID 129072485) is 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid is C=CCC1C(=O)CN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid?
The InChIKey is ZGGDAMPLMLOEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-8-9(14)7-13(11(15)16)10(8)12(2,3)4/h5,8,10H,1,6-7H2,2-4H3,(H,15,16).
What are the key properties of 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid?
2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-oxo-3-prop-2-enylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129072485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).