2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate

C13H21NO3 — CID 14282278

IUPAC2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate
SMILESC=CC(=O)N1CCCC1C(=O)OCC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-11(15)14-8-6-7-10(14)12(16)17-9-13(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyCCTLGFXTMQZQLO-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds3

About 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate

2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate (PubChem CID 14282278) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate
PubChem CID14282278
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate
SMILESC=CC(=O)N1CCCC1C(=O)OCC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-11(15)14-8-6-7-10(14)12(16)17-9-13(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyCCTLGFXTMQZQLO-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 123554694
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
ethyl 1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 103021763
2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 10956492
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate (CID 14282278) is 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate is C=CC(=O)N1CCCC1C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate?
The InChIKey is CCTLGFXTMQZQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-11(15)14-8-6-7-10(14)12(16)17-9-13(2,3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate?
2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 14282278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).