tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate

C18H24BrNO2 — CID 68765292

IUPACtert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=Cc1ccc(CBr)cc1
InChIInChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)20-12-4-5-16(20)11-10-14-6-8-15(13-19)9-7-14/h6-11,16H,4-5,12-13H2,1-3H3
InChIKeyFREFGVGFAIBGAE-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate (PubChem CID 68765292) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
PubChem CID68765292
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Nametert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=Cc1ccc(CBr)cc1
InChIInChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)20-12-4-5-16(20)11-10-14-6-8-15(13-19)9-7-14/h6-11,16H,4-5,12-13H2,1-3H3
InChIKeyFREFGVGFAIBGAE-UHFFFAOYSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522
tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
CID 67318790
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
CID 10711993
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate (CID 68765292) is tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C=Cc1ccc(CBr)cc1.
What is the InChIKey of tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is FREFGVGFAIBGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)20-12-4-5-16(20)11-10-14-6-8-15(13-19)9-7-14/h6-11,16H,4-5,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68765292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).