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

C13H15BrFNO2 — CID 60597237

IUPACmethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C13H15BrFNO2/c1-18-13(17)12-3-2-6-16(12)8-9-4-5-10(14)7-11(9)15/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyMBBAKLVLMCMGKV-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.73
Rot. Bonds3

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

methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 60597237) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID60597237
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Namemethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C13H15BrFNO2/c1-18-13(17)12-3-2-6-16(12)8-9-4-5-10(14)7-11(9)15/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyMBBAKLVLMCMGKV-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 60597237) is methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1ccc(Br)cc1F.
What is the InChIKey of methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is MBBAKLVLMCMGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-18-13(17)12-3-2-6-16(12)8-9-4-5-10(14)7-11(9)15/h4-5,7,12H,2-3,6,8H2,1H3.
What are the key properties of methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 316.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 60597237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).