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

C17H18BrNO2S — CID 3263120

IUPAC1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccccc2Br)N2CCCC2C(=O)O)s1
InChIInChI=1S/C17H18BrNO2S/c1-11-8-9-15(22-11)16(12-5-2-3-6-13(12)18)19-10-4-7-14(19)17(20)21/h2-3,5-6,8-9,14,16H,4,7,10H2,1H3,(H,20,21)
InChIKeyFDAUZAJLKNSGFB-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.46
Rot. Bonds4

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

1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3263120) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3263120
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccccc2Br)N2CCCC2C(=O)O)s1
InChIInChI=1S/C17H18BrNO2S/c1-11-8-9-15(22-11)16(12-5-2-3-6-13(12)18)19-10-4-7-14(19)17(20)21/h2-3,5-6,8-9,14,16H,4,7,10H2,1H3,(H,20,21)
InChIKeyFDAUZAJLKNSGFB-UHFFFAOYSA-N
XLogP4.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 3972842
1-[(5-methylthiophen-2-yl)-quinolin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3999154
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
1-[(2-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5107059
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5177202
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3681546
1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4216050
1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4652875
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
1-[(2-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4527741

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 3263120) is 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(c2ccccc2Br)N2CCCC2C(=O)O)s1.
What is the InChIKey of 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FDAUZAJLKNSGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-11-8-9-15(22-11)16(12-5-2-3-6-13(12)18)19-10-4-7-14(19)17(20)21/h2-3,5-6,8-9,14,16H,4,7,10H2,1H3,(H,20,21).
What are the key properties of 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 380.31 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3263120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).