benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate

C18H17BrFNO2 — CID 66620873

IUPACbenzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1c1ccc(Br)c(F)c1
InChIInChI=1S/C18H17BrFNO2/c19-15-9-8-14(11-16(15)20)17-7-4-10-21(17)18(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2
InChIKeyOEQSLVFTHSWCLM-UHFFFAOYSA-N
MW378.24 g/mol
LogP5.06
Rot. Bonds3

About benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate

benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 66620873) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID66620873
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Namebenzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1c1ccc(Br)c(F)c1
InChIInChI=1S/C18H17BrFNO2/c19-15-9-8-14(11-16(15)20)17-7-4-10-21(17)18(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2
InChIKeyOEQSLVFTHSWCLM-UHFFFAOYSA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.24
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate (CID 66620873) is benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1c1ccc(Br)c(F)c1.
What is the InChIKey of benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is OEQSLVFTHSWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c19-15-9-8-14(11-16(15)20)17-7-4-10-21(17)18(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2.
What are the key properties of benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate?
benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 378.24 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66620873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).