(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H16BrNO4S — CID 79000683

IUPAC(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C13H16BrNO4S/c14-11-5-4-9(20-11)2-1-3-12(17)15-7-8(16)6-10(15)13(18)19/h4-5,8,10,16H,1-3,6-7H2,(H,18,19)/t8-,10-/m1/s1
InChIKeyQTOAILOEGBAOKO-PSASIEDQSA-N
MW362.25 g/mol
LogP1.88
Rot. Bonds5

About (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000683) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000683
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C13H16BrNO4S/c14-11-5-4-9(20-11)2-1-3-12(17)15-7-8(16)6-10(15)13(18)19/h4-5,8,10,16H,1-3,6-7H2,(H,18,19)/t8-,10-/m1/s1
InChIKeyQTOAILOEGBAOKO-PSASIEDQSA-N
XLogP1.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103994688
1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106741887
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
CID 63762538
methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
CID 79835990
methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
CID 115971332
1-[3-(furan-2-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43209855
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
(2S,4S)-1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999181
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000683) is (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1C(=O)CCCc1ccc(Br)s1.
What is the InChIKey of (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is QTOAILOEGBAOKO-PSASIEDQSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c14-11-5-4-9(20-11)2-1-3-12(17)15-7-8(16)6-10(15)13(18)19/h4-5,8,10,16H,1-3,6-7H2,(H,18,19)/t8-,10-/m1/s1.
What are the key properties of (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).