3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid

C13H16BrNO2 — CID 125146594

IUPAC3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@@H]1c1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c14-11-5-2-1-4-10(11)12-6-3-8-15(12)9-7-13(16)17/h1-2,4-5,12H,3,6-9H2,(H,16,17)/t12-/m1/s1
InChIKeyMFLNJEKAAUXAMF-GFCCVEGCSA-N
MW298.18 g/mol
LogP3.06
Rot. Bonds4

About 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid

3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 125146594) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID125146594
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@@H]1c1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c14-11-5-2-1-4-10(11)12-6-3-8-15(12)9-7-13(16)17/h1-2,4-5,12H,3,6-9H2,(H,16,17)/t12-/m1/s1
InChIKeyMFLNJEKAAUXAMF-GFCCVEGCSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid
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3-[4-(2-bromophenyl)-2-oxoimidazolidin-1-yl]propanoic acid
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3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
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3-[(2R)-2-(1H-indol-2-yl)piperidin-1-yl]propanoic acid
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4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119135164
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
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4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
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3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
(2S)-2-amino-1-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propan-1-one
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3-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propanoic acid
CID 124683465

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid (CID 125146594) is 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCC[C@@H]1c1ccccc1Br.
What is the InChIKey of 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is MFLNJEKAAUXAMF-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-5-2-1-4-10(11)12-6-3-8-15(12)9-7-13(16)17/h1-2,4-5,12H,3,6-9H2,(H,16,17)/t12-/m1/s1.
What are the key properties of 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid?
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 125146594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).