1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C18H16Br2F3NO4S — CID 67206234

IUPAC1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CN(Cc2ccccc2)CC1c1cc(Br)c(Br)s1
InChIInChI=1S/C16H15Br2NO2S.C2HF3O2/c17-13-6-14(22-15(13)18)11-8-19(9-12(11)16(20)21)7-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-6,11-12H,7-9H2,(H,20,21);(H,6,7)
InChIKeyOYGDTEDUAMHDMH-UHFFFAOYSA-N
MW559.20 g/mol
LogP5.21
Rot. Bonds4

About 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67206234) has the molecular formula C18H16Br2F3NO4S and a molecular weight of 559.20 g/mol. Its IUPAC name is 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67206234
Molecular FormulaC18H16Br2F3NO4S
Molecular Weight559.20 g/mol
Exact Mass556.91
IUPAC Name1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CN(Cc2ccccc2)CC1c1cc(Br)c(Br)s1
InChIInChI=1S/C16H15Br2NO2S.C2HF3O2/c17-13-6-14(22-15(13)18)11-8-19(9-12(11)16(20)21)7-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-6,11-12H,7-9H2,(H,20,21);(H,6,7)
InChIKeyOYGDTEDUAMHDMH-UHFFFAOYSA-N
XLogP5.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.20
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67206234) is 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CN(Cc2ccccc2)CC1c1cc(Br)c(Br)s1.
What is the InChIKey of 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OYGDTEDUAMHDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2S.C2HF3O2/c17-13-6-14(22-15(13)18)11-8-19(9-12(11)16(20)21)7-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-6,11-12H,7-9H2,(H,20,21);(H,6,7).
What are the key properties of 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 559.20 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4,5-dibromothiophen-2-yl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67206234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).