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

C20H18BrNO2 — CID 122381011

IUPACbenzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C#Cc1ccccc1Br
InChIInChI=1S/C20H18BrNO2/c21-19-11-5-4-9-17(19)12-13-18-10-6-14-22(18)20(23)24-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,14-15H2
InChIKeyJGZDXWZZNRYCRZ-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.60
Rot. Bonds2

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

benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate (PubChem CID 122381011) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
PubChem CID122381011
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Namebenzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C#Cc1ccccc1Br
InChIInChI=1S/C20H18BrNO2/c21-19-11-5-4-9-17(19)12-13-18-10-6-14-22(18)20(23)24-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,14-15H2
InChIKeyJGZDXWZZNRYCRZ-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 N-[(2S)-4-(2-bromophenyl)-1-fluorobutan-2-yl]carbamate
CID 177853299
Benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 12965385
Benzyl N-[2-(2-bromophenyl)ethyl]carbamate
CID 66717951
Tert-butyl 3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57927419
(4S,5R)-3-(2-Bromo-5-fluoro-benzyl)-4-methyl-5-phenyl-oxazolidin-2-one
CID 58120056
Benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66620873
tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68675101

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate (CID 122381011) is benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1C#Cc1ccccc1Br.
What is the InChIKey of benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The InChIKey is JGZDXWZZNRYCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c21-19-11-5-4-9-17(19)12-13-18-10-6-14-22(18)20(23)24-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,14-15H2.
What are the key properties of benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
benzyl 2-[2-(2-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-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122381011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).