(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C15H18BrNO4 — CID 61137844

IUPAC(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1Br
InChIInChI=1S/C15H18BrNO4/c1-21-13-6-4-10(9-11(13)16)5-7-14(18)17-8-2-3-12(17)15(19)20/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyDDGBHUXVMUBSBP-LBPRGKRZSA-N
MW356.22 g/mol
LogP2.47
Rot. Bonds5

About (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61137844) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID61137844
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1Br
InChIInChI=1S/C15H18BrNO4/c1-21-13-6-4-10(9-11(13)16)5-7-14(18)17-8-2-3-12(17)15(19)20/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyDDGBHUXVMUBSBP-LBPRGKRZSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119632046
3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649683
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 61137844) is (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is COc1ccc(CCC(=O)N2CCC[C@H]2C(=O)O)cc1Br.
What is the InChIKey of (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DDGBHUXVMUBSBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-21-13-6-4-10(9-11(13)16)5-7-14(18)17-8-2-3-12(17)15(19)20/h4,6,9,12H,2-3,5,7-8H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).