1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

C21H19NO4S — CID 5144990

IUPAC1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc2c(c1)OCO2)c1cc2ccccc2s1
InChIInChI=1S/C21H19NO4S/c23-21(24)15-5-3-9-22(15)20(14-7-8-16-17(10-14)26-12-25-16)19-11-13-4-1-2-6-18(13)27-19/h1-2,4,6-8,10-11,15,20H,3,5,9,12H2,(H,23,24)
InChIKeyBQTSAYUVSVMABX-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.27
Rot. Bonds4

About 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5144990) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5144990
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc2c(c1)OCO2)c1cc2ccccc2s1
InChIInChI=1S/C21H19NO4S/c23-21(24)15-5-3-9-22(15)20(14-7-8-16-17(10-14)26-12-25-16)19-11-13-4-1-2-6-18(13)27-19/h1-2,4,6-8,10-11,15,20H,3,5,9,12H2,(H,23,24)
InChIKeyBQTSAYUVSVMABX-UHFFFAOYSA-N
XLogP4.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-benzothiophen-2-yl-(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5210557
1-[1-benzothiophen-2-yl-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3488501
1-[1-benzothiophen-2-yl(pyridin-3-yl)methyl]piperidine-2-carboxylic acid
CID 4290009
1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4303213
1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
CID 4527685
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[1-benzothiophen-2-yl-(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5133728
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3995939
1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3996456
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4986839

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 5144990) is 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc2c(c1)OCO2)c1cc2ccccc2s1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BQTSAYUVSVMABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c23-21(24)15-5-3-9-22(15)20(14-7-8-16-17(10-14)26-12-25-16)19-11-13-4-1-2-6-18(13)27-19/h1-2,4,6-8,10-11,15,20H,3,5,9,12H2,(H,23,24).
What are the key properties of 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5144990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).