(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H19BrFNO3 — CID 124692606

IUPAC(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@H](Cc1ccc(F)c(Br)c1)C(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C16H19BrFNO3/c1-10(7-11-3-4-13(18)12(17)8-11)14(20)19-6-5-16(2,9-19)15(21)22/h3-4,8,10H,5-7,9H2,1-2H3,(H,21,22)/t10-,16-/m1/s1
InChIKeyXKZPDFPAXCTXHN-QLJPJBMISA-N
MW372.23 g/mol
LogP3.09
Rot. Bonds4

About (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124692606) has the molecular formula C16H19BrFNO3 and a molecular weight of 372.23 g/mol. Its IUPAC name is (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124692606
Molecular FormulaC16H19BrFNO3
Molecular Weight372.23 g/mol
Exact Mass371.05
IUPAC Name(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@H](Cc1ccc(F)c(Br)c1)C(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C16H19BrFNO3/c1-10(7-11-3-4-13(18)12(17)8-11)14(20)19-6-5-16(2,9-19)15(21)22/h3-4,8,10H,5-7,9H2,1-2H3,(H,21,22)/t10-,16-/m1/s1
InChIKeyXKZPDFPAXCTXHN-QLJPJBMISA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(2R)-3-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686578
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid
CID 124688293
3-methyl-1-(2-methyl-3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119257607
(3R)-3-methyl-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124693497
3-(3,4-difluorophenyl)-1-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
CID 168907590
1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113084
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124692606) is (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@H](Cc1ccc(F)c(Br)c1)C(=O)N1CC[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XKZPDFPAXCTXHN-QLJPJBMISA-N. The full InChI is InChI=1S/C16H19BrFNO3/c1-10(7-11-3-4-13(18)12(17)8-11)14(20)19-6-5-16(2,9-19)15(21)22/h3-4,8,10H,5-7,9H2,1-2H3,(H,21,22)/t10-,16-/m1/s1.
What are the key properties of (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 372.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124692606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).