1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

C13H13BrF3NO3 — CID 122036320

IUPAC1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(OC(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C13H13BrF3NO3/c14-10-5-8(1-2-11(10)21-13(15,16)17)6-18-4-3-9(7-18)12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)
InChIKeyKQNFWJLUIGEETC-UHFFFAOYSA-N
MW368.15 g/mol
LogP3.25
Rot. Bonds4

About 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 122036320) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID122036320
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(OC(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C13H13BrF3NO3/c14-10-5-8(1-2-11(10)21-13(15,16)17)6-18-4-3-9(7-18)12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)
InChIKeyKQNFWJLUIGEETC-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
1-[1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838215
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726
1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036328
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 115529626
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 119904247
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036348
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 122036320) is 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc(OC(F)(F)F)c(Br)c2)C1.
What is the InChIKey of 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KQNFWJLUIGEETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c14-10-5-8(1-2-11(10)21-13(15,16)17)6-18-4-3-9(7-18)12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20).
What are the key properties of 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 368.15 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122036320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).