1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid

C14H16BrNO3S — CID 102775770

IUPAC1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CSc2ccc(Br)cc2)C1C(=O)O
InChIInChI=1S/C14H16BrNO3S/c1-9-6-7-16(13(9)14(18)19)12(17)8-20-11-4-2-10(15)3-5-11/h2-5,9,13H,6-8H2,1H3,(H,18,19)
InChIKeyOWRNXWPZDPRSDS-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.86
Rot. Bonds4

About 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid

1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775770) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775770
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)CSc2ccc(Br)cc2)C1C(=O)O
InChIInChI=1S/C14H16BrNO3S/c1-9-6-7-16(13(9)14(18)19)12(17)8-20-11-4-2-10(15)3-5-11/h2-5,9,13H,6-8H2,1H3,(H,18,19)
InChIKeyOWRNXWPZDPRSDS-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775403
1-[(4-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781705
2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351345
2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 102775238
(2S,3S)-3-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 130192166
1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786474
2-(4-bromophenyl)sulfanyl-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741401
4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione
CID 66062330
1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071248
1-but-3-enoyl-3-methylpyrrolidine-2-carboxylic acid
CID 102775329
1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102775770) is 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)CSc2ccc(Br)cc2)C1C(=O)O.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is OWRNXWPZDPRSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-9-6-7-16(13(9)14(18)19)12(17)8-20-11-4-2-10(15)3-5-11/h2-5,9,13H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).