1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H17BrFNO2 — CID 63148887

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C14H17BrFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-7-11(15)3-4-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyNQTBZGAUBYOJME-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.27
Rot. Bonds4

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63148887) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63148887
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cc(Br)ccc2F)C1
InChIInChI=1S/C14H17BrFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-7-11(15)3-4-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyNQTBZGAUBYOJME-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691367
1-Benzyl-3-fluoropyrrolidine-3-carboxylic acid
CID 84028397
1-(2-Amino-1-(3-bromophenyl)ethyl)-3-pyrrolidinecarboxylic acid
CID 44890966
1-Benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
(3R)-1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875750
(3S)-1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875752
1-(3-Fluorobenzyl)pyrrolidine-3-carboxylic acid
CID 51063845
1-(2-Fluorobenzyl)pyrrolidine-3-carboxylic acid
CID 51063846
1-[(3-Fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719654
(3R,4R)-1-benzyl-3-ethyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 67132399
1-Benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 68947488
(3R,4R)-1-benzyl-4-(fluoromethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 68947489

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63148887) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(Cc2cc(Br)ccc2F)C1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is NQTBZGAUBYOJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-7-11(15)3-4-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).