1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid

C20H18BrNO2S — CID 5211715

IUPAC1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(Br)s1)c1cccc2ccccc12
InChIInChI=1S/C20H18BrNO2S/c21-18-11-10-17(25-18)19(22-12-4-9-16(22)20(23)24)15-8-3-6-13-5-1-2-7-14(13)15/h1-3,5-8,10-11,16,19H,4,9,12H2,(H,23,24)
InChIKeyWLRSZHLPDAIRDP-UHFFFAOYSA-N
MW416.34 g/mol
LogP5.30
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 5211715) has the molecular formula C20H18BrNO2S and a molecular weight of 416.34 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID5211715
Molecular FormulaC20H18BrNO2S
Molecular Weight416.34 g/mol
Exact Mass415.02
IUPAC Name1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(Br)s1)c1cccc2ccccc12
InChIInChI=1S/C20H18BrNO2S/c21-18-11-10-17(25-18)19(22-12-4-9-16(22)20(23)24)15-8-3-6-13-5-1-2-7-14(13)15/h1-3,5-8,10-11,16,19H,4,9,12H2,(H,23,24)
InChIKeyWLRSZHLPDAIRDP-UHFFFAOYSA-N
XLogP5.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5177202
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4024194
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876
1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4262493
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3263120
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[(4-methylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3938794
1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032833
1-[(2-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5107059

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid (CID 5211715) is 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(Br)s1)c1cccc2ccccc12.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WLRSZHLPDAIRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2S/c21-18-11-10-17(25-18)19(22-12-4-9-16(22)20(23)24)15-8-3-6-13-5-1-2-7-14(13)15/h1-3,5-8,10-11,16,19H,4,9,12H2,(H,23,24).
What are the key properties of 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 416.34 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5211715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).