1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C18H20BrNO3S — CID 3949782

IUPAC1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(Br)s2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C18H20BrNO3S/c1-2-23-13-6-3-5-12(11-13)17(15-8-9-16(19)24-15)20-10-4-7-14(20)18(21)22/h3,5-6,8-9,11,14,17H,2,4,7,10H2,1H3,(H,21,22)
InChIKeyJVGHCLOIXGPCDT-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.55
Rot. Bonds6

About 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3949782) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3949782
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(Br)s2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C18H20BrNO3S/c1-2-23-13-6-3-5-12(11-13)17(15-8-9-16(19)24-15)20-10-4-7-14(20)18(21)22/h3,5-6,8-9,11,14,17H,2,4,7,10H2,1H3,(H,21,22)
InChIKeyJVGHCLOIXGPCDT-UHFFFAOYSA-N
XLogP4.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3949782) is 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1cccc(C(c2ccc(Br)s2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JVGHCLOIXGPCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-2-23-13-6-3-5-12(11-13)17(15-8-9-16(19)24-15)20-10-4-7-14(20)18(21)22/h3,5-6,8-9,11,14,17H,2,4,7,10H2,1H3,(H,21,22).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 410.33 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3949782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).