ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate

C14H17BrFNO2 — CID 62013058

IUPACethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)8-12(10)16/h5-6,8,13H,2-4,7,9H2,1H3
InChIKeyUKPIVJLGLBRLNT-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.12
Rot. Bonds4

About ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate

ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62013058) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID62013058
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Nameethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)8-12(10)16/h5-6,8,13H,2-4,7,9H2,1H3
InChIKeyUKPIVJLGLBRLNT-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate
CID 115538699
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926963
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 62013058) is ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1ccc(Br)cc1F.
What is the InChIKey of ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is UKPIVJLGLBRLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)8-12(10)16/h5-6,8,13H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62013058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).