1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

C12H16ClNO2S — CID 65064411

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(Cl)s1)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H16ClNO2S/c1-8(9-3-4-10(13)17-9)14-6-5-12(2,7-14)11(15)16/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyAQQZTZOFSQPEEO-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.26
Rot. Bonds3

About 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65064411) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65064411
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(Cl)s1)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H16ClNO2S/c1-8(9-3-4-10(13)17-9)14-6-5-12(2,7-14)11(15)16/h3-4,8H,5-7H2,1-2H3,(H,15,16)
InChIKeyAQQZTZOFSQPEEO-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064030
1-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064663
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
3-methyl-1-[1-(2-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063976
1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064070
1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064258
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046198
1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063880
1-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 83129243
1-[1-(5-chlorothiophen-2-yl)ethyl]piperazine
CID 61057830

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65064411) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is CC(c1ccc(Cl)s1)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AQQZTZOFSQPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-8(9-3-4-10(13)17-9)14-6-5-12(2,7-14)11(15)16/h3-4,8H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 273.78 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).