(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H18BrNO4 — CID 124696026

IUPAC(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@H](Oc1ccccc1Br)C(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C15H18BrNO4/c1-10(21-12-6-4-3-5-11(12)16)13(18)17-8-7-15(2,9-17)14(19)20/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,15+/m0/s1
InChIKeyVYEQTOFVQRVMEL-ZUZCIYMTSA-N
MW356.22 g/mol
LogP2.54
Rot. Bonds4

About (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124696026) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124696026
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@H](Oc1ccccc1Br)C(=O)N1CC[C@@](C)(C(=O)O)C1
InChIInChI=1S/C15H18BrNO4/c1-10(21-12-6-4-3-5-11(12)16)13(18)17-8-7-15(2,9-17)14(19)20/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,15+/m0/s1
InChIKeyVYEQTOFVQRVMEL-ZUZCIYMTSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
1-[2-(4-methoxyphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257095
1-[2-(3-fluorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146213
2-(2-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 111118289
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
3-methyl-1-(2-phenoxy-2-phenylacetyl)pyrrolidine-3-carboxylic acid
CID 119256533
(3S)-3-methyl-1-[(2S)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124693554
(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124691378
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730
1-(2-ethoxypropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256934

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124696026) is (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@H](Oc1ccccc1Br)C(=O)N1CC[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VYEQTOFVQRVMEL-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10(21-12-6-4-3-5-11(12)16)13(18)17-8-7-15(2,9-17)14(19)20/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,15+/m0/s1.
What are the key properties of (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124696026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).