tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate

C17H22BrNO2 — CID 134960978

IUPACtert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate
SMILESC=CC1CCC(c2ccc(Br)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO2/c1-5-14-10-11-15(12-6-8-13(18)9-7-12)19(14)16(20)21-17(2,3)4/h5-9,14-15H,1,10-11H2,2-4H3
InChIKeyPESPFUVDQFZVFQ-UHFFFAOYSA-N
MW352.27 g/mol
LogP5.08
Rot. Bonds2

About tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate

tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate (PubChem CID 134960978) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate
PubChem CID134960978
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Nametert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate
SMILESC=CC1CCC(c2ccc(Br)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrNO2/c1-5-14-10-11-15(12-6-8-13(18)9-7-12)19(14)16(20)21-17(2,3)4/h5-9,14-15H,1,10-11H2,2-4H3
InChIKeyPESPFUVDQFZVFQ-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.27
LogP ≤ 55.08
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

1-N-Boc-4-(4-bromophenyl)piperidine
CID 27281782
8-[(S)-1-(4-Bromo-phenyl)-ethyl]-6-oxa-8-aza-spiro[4.5]dec-2-en-7-one
CID 56596485
tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730
tert-butyl N-[(4-bromophenyl)methyl]carbamate
CID 12453839
N-Boc-5-bromoisoindoline
CID 16102683
tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
US11078186, Example 4
CID 134498594
US11078186, Example 1
CID 134498612
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
tert-butyl 4-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
CID 49853504
(R)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate (CID 134960978) is tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate is C=CC1CCC(c2ccc(Br)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate?
The InChIKey is PESPFUVDQFZVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-5-14-10-11-15(12-6-8-13(18)9-7-12)19(14)16(20)21-17(2,3)4/h5-9,14-15H,1,10-11H2,2-4H3.
What are the key properties of tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate?
tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134960978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).