1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid

C12H17NO2S — CID 3972842

IUPAC1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(C)N2CCCC2C(=O)O)s1
InChIInChI=1S/C12H17NO2S/c1-8-5-6-11(16-8)9(2)13-7-3-4-10(13)12(14)15/h5-6,9-10H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyUGBORBQRMPRMFR-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.67
Rot. Bonds3

About 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid

1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3972842) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID3972842
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(C)N2CCCC2C(=O)O)s1
InChIInChI=1S/C12H17NO2S/c1-8-5-6-11(16-8)9(2)13-7-3-4-10(13)12(14)15/h5-6,9-10H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyUGBORBQRMPRMFR-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chlorothiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056478
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3263120
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3999154
1-[(5-methyl-2-pyridinyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5227467
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3957132
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
1-(1-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 3510647
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3681546
1-[1-(2,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4203254
(2S)-1-[1-(furan-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838455

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid (CID 3972842) is 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(C)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UGBORBQRMPRMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-5-6-11(16-8)9(2)13-7-3-4-10(13)12(14)15/h5-6,9-10H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid?
1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3972842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).