tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate

C12H19NO2 — CID 134934553

IUPACtert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate
SMILESC=CCC1C=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3
InChIKeyJAAQUMSIPDZWER-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 134934553) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID134934553
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate
SMILESC=CCC1C=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3
InChIKeyJAAQUMSIPDZWER-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate
CID 10465102
tert-Butyl 2,3,4,5-tetrahydro-1H-azepine-1-carboxylate
CID 10559842
tert-Butyl 2,3-dihydro-1H-pyrrole-1-carboxylate
CID 10844857
tert-Butyl 3-ethenylpyrrolidine-1-carboxylate
CID 53302213
N-Boc-3-methyldihydropyrrole
CID 67150753
Tert-butyl 3-ethenyl-4-fluoropyrrolidine-1-carboxylate
CID 123593235
tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 146323827
Tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate
CID 170545376
tert-butyl 4-methyl-2,3-dihydro-1H-pyrrole-1-carboxylate
CID 10773813
tert-butyl (2S)-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 97290247
Tert-butyl 4-ethenyl-2,3-dihydropyrrole-1-carboxylate
CID 129986945
tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 134934655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate (CID 134934553) is tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate is C=CCC1C=CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is JAAQUMSIPDZWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-6-10-7-8-13(9-10)11(14)15-12(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3.
What are the key properties of tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 134934553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).