benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate

C20H18BrNO2 — CID 138973539

IUPACbenzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C#Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO2/c21-18-11-8-16(9-12-18)10-13-19-7-4-14-22(19)20(23)24-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19H,4,7,14-15H2
InChIKeyFHILWRXQSUZKGM-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.60
Rot. Bonds2

About benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate

benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate (PubChem CID 138973539) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
PubChem CID138973539
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Namebenzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C#Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO2/c21-18-11-8-16(9-12-18)10-13-19-7-4-14-22(19)20(23)24-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19H,4,7,14-15H2
InChIKeyFHILWRXQSUZKGM-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate
CID 122381010
benzyl (2S)-2-(2-bromo-1-fluoroethyl)pyrrolidine-1-carboxylate
CID 134848729
benzyl (2S)-2-(1-bromo-2-fluoroethyl)pyrrolidine-1-carboxylate
CID 134861872
benzyl (2R,3S)-2-(2-bromophenyl)-4-methylene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453128
benzyl (2S)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolidine-1-carboxylate
CID 146165327
Benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 12965385
[(1S)-1-(4-bromophenyl)ethyl] N,N-di(propan-2-yl)carbamate
CID 89734941
benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 58490866
tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58631058
(S)-benzyl 2-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate
CID 58938109
Benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66620873
Benzyl 4-(4-bromophenyl)-4-fluoropiperidine-1-carboxylate
CID 132006521

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate (CID 138973539) is benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1C#Cc1ccc(Br)cc1.
What is the InChIKey of benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The InChIKey is FHILWRXQSUZKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c21-18-11-8-16(9-12-18)10-13-19-7-4-14-22(19)20(23)24-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19H,4,7,14-15H2.
What are the key properties of benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138973539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).