3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid

C14H18BrNO2S — CID 100637855

IUPAC3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@H]1CSc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2S/c15-11-3-5-13(6-4-11)19-10-12-2-1-8-16(12)9-7-14(17)18/h3-6,12H,1-2,7-10H2,(H,17,18)/t12-/m0/s1
InChIKeyJSVJYPHTDIJWNO-LBPRGKRZSA-N
MW344.27 g/mol
LogP3.48
Rot. Bonds6

About 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid

3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 100637855) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid
PubChem CID100637855
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC[C@H]1CSc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2S/c15-11-3-5-13(6-4-11)19-10-12-2-1-8-16(12)9-7-14(17)18/h3-6,12H,1-2,7-10H2,(H,17,18)/t12-/m0/s1
InChIKeyJSVJYPHTDIJWNO-LBPRGKRZSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594
2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 54885784
2-[1-[2-(4-bromophenyl)sulfanylacetyl]piperidin-3-yl]acetic acid
CID 62690236
1-(4-bromophenyl)-3-(2-ethylpyrrolidin-1-yl)propan-1-ol
CID 62619666
3-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]propanoic acid
CID 29295033
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
3-(2-thiophen-3-ylpyrrolidin-1-yl)propanoic acid
CID 119134694
4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649863

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid (CID 100637855) is 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCC[C@H]1CSc1ccc(Br)cc1.
What is the InChIKey of 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is JSVJYPHTDIJWNO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-11-3-5-13(6-4-11)19-10-12-2-1-8-16(12)9-7-14(17)18/h3-6,12H,1-2,7-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid?
3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 344.27 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(4-bromophenyl)sulfanylmethyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 100637855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).