benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate

C21H20BrNO3 — CID 67148633

IUPACbenzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1Cc1c(Br)oc2ccccc12
InChIInChI=1S/C21H20BrNO3/c22-20-18(17-10-4-5-11-19(17)26-20)13-16-9-6-12-23(16)21(24)25-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2
InChIKeyJBFLGLOYKPKMHJ-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.54
Rot. Bonds4

About benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate

benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 67148633) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID67148633
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Namebenzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1Cc1c(Br)oc2ccccc12
InChIInChI=1S/C21H20BrNO3/c22-20-18(17-10-4-5-11-19(17)26-20)13-16-9-6-12-23(16)21(24)25-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2
InChIKeyJBFLGLOYKPKMHJ-UHFFFAOYSA-N
XLogP5.54
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
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CID 47002984
benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
CID 10592285
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
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benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
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CID 96552602

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate (CID 67148633) is benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1Cc1c(Br)oc2ccccc12.
What is the InChIKey of benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JBFLGLOYKPKMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c22-20-18(17-10-4-5-11-19(17)26-20)13-16-9-6-12-23(16)21(24)25-14-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2.
What are the key properties of benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate?
benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67148633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).