(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H24BrNO5 — CID 76844442

IUPAC(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1CCC(CC(=O)c2ccc(Br)cc2)(C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrNO5/c1-12-9-10-19(16(23)24,21(12)17(25)26-18(2,3)4)11-15(22)13-5-7-14(20)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,23,24)/t12-,19?/m0/s1
InChIKeyCAACUIXYXSHIIX-HSLMYDHPSA-N
MW426.31 g/mol
LogP4.26
Rot. Bonds4

About (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 76844442) has the molecular formula C19H24BrNO5 and a molecular weight of 426.31 g/mol. Its IUPAC name is (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID76844442
Molecular FormulaC19H24BrNO5
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1CCC(CC(=O)c2ccc(Br)cc2)(C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24BrNO5/c1-12-9-10-19(16(23)24,21(12)17(25)26-18(2,3)4)11-15(22)13-5-7-14(20)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,23,24)/t12-,19?/m0/s1
InChIKeyCAACUIXYXSHIIX-HSLMYDHPSA-N
XLogP4.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 76844442) is (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C[C@H]1CCC(CC(=O)c2ccc(Br)cc2)(C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CAACUIXYXSHIIX-HSLMYDHPSA-N. The full InChI is InChI=1S/C19H24BrNO5/c1-12-9-10-19(16(23)24,21(12)17(25)26-18(2,3)4)11-15(22)13-5-7-14(20)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,23,24)/t12-,19?/m0/s1.
What are the key properties of (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 426.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 76844442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).