(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C11H13BrN2O4 — CID 28741579

IUPAC(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCn1cc(Br)cc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-13-4-6(12)2-8(13)10(16)14-5-7(15)3-9(14)11(17)18/h2,4,7,9,15H,3,5H2,1H3,(H,17,18)/t7-,9-/m0/s1
InChIKeyABTSENXMVWOSLI-CBAPKCEASA-N
MW317.14 g/mol
LogP0.45
Rot. Bonds2

About (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 28741579) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID28741579
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCn1cc(Br)cc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C11H13BrN2O4/c1-13-4-6(12)2-8(13)10(16)14-5-7(15)3-9(14)11(17)18/h2,4,7,9,15H,3,5H2,1H3,(H,17,18)/t7-,9-/m0/s1
InChIKeyABTSENXMVWOSLI-CBAPKCEASA-N
XLogP0.45
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741605
(2S,4R)-4-hydroxy-1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 63856930
1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426967
(4-bromo-1-methylpyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669629
(2S,4S)-1-(3-bromo-5-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114018207
(2S,4R)-1-(3-bromo-5-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841964
(2S)-1-(4,5-dibromothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152244
(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
(2R,4R)-1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79001014
1-(3-ethyl-1-methylpyrazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 66120512
1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43805416
(2S,4R)-1-(4-bromo-2-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856209

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 28741579) is (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is Cn1cc(Br)cc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ABTSENXMVWOSLI-CBAPKCEASA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-13-4-6(12)2-8(13)10(16)14-5-7(15)3-9(14)11(17)18/h2,4,7,9,15H,3,5H2,1H3,(H,17,18)/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 317.14 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28741579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).