(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C14H17BrN2O3 — CID 120978431

IUPAC(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCn1cc(Br)cc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C14H17BrN2O3/c1-16-5-9(15)4-12(16)13(18)17-6-10(8-2-3-8)11(7-17)14(19)20/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyMAJLVGJGRLWRFC-MNOVXSKESA-N
MW341.21 g/mol
LogP1.97
Rot. Bonds3

About (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978431) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978431
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCn1cc(Br)cc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C14H17BrN2O3/c1-16-5-9(15)4-12(16)13(18)17-6-10(8-2-3-8)11(7-17)14(19)20/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyMAJLVGJGRLWRFC-MNOVXSKESA-N
XLogP1.97
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(4-bromo-1-methylpyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669629
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 66213347
3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 114196492
(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
1-(4-bromo-1-cyclopropylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721878
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979209
(4-bromo-1-methylpyrrol-2-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695890
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
(3R,4R)-1-(2-cyclopentylpyrazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978536
(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 43410970

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978431) is (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is Cn1cc(Br)cc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is MAJLVGJGRLWRFC-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-16-5-9(15)4-12(16)13(18)17-6-10(8-2-3-8)11(7-17)14(19)20/h4-5,8,10-11H,2-3,6-7H2,1H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).