1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H15BrN2O4S — CID 103994688

IUPAC1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O4S/c13-10-2-1-8(20-10)3-4-14-12(19)15-6-7(16)5-9(15)11(17)18/h1-2,7,9,16H,3-6H2,(H,14,19)(H,17,18)
InChIKeyDFNQNORKXCVTEO-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.28
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 103994688) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID103994688
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O4S/c13-10-2-1-8(20-10)3-4-14-12(19)15-6-7(16)5-9(15)11(17)18/h1-2,7,9,16H,3-6H2,(H,14,19)(H,17,18)
InChIKeyDFNQNORKXCVTEO-UHFFFAOYSA-N
XLogP1.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000683
(2R,4R)-4-hydroxy-1-(2-thiophen-3-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999448
(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106005542
(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63842711
(2R,4R)-4-hydroxy-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 79000393
(2S,4R)-4-hydroxy-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63842201
4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64524703
(2S,4R)-1-[2-(3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843550
1-[2-(3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61200985
2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 106040822
(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 83112729
(2S)-4-hydroxy-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 80689637

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 103994688) is 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)NCCc1ccc(Br)s1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is DFNQNORKXCVTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c13-10-2-1-8(20-10)3-4-14-12(19)15-6-7(16)5-9(15)11(17)18/h1-2,7,9,16H,3-6H2,(H,14,19)(H,17,18).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 363.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103994688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).