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

C20H26BrNO6 — CID 123915304

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOCC1CN(C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Br)cc2)(C(=O)O)C1
InChIInChI=1S/C20H26BrNO6/c1-19(2,3)28-18(26)22-11-13(12-27-4)9-20(22,17(24)25)10-16(23)14-5-7-15(21)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,24,25)
InChIKeySBNYSYYYPISVGR-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.75
Rot. Bonds6

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

2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 123915304) has the molecular formula C20H26BrNO6 and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID123915304
Molecular FormulaC20H26BrNO6
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOCC1CN(C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Br)cc2)(C(=O)O)C1
InChIInChI=1S/C20H26BrNO6/c1-19(2,3)28-18(26)22-11-13(12-27-4)9-20(22,17(24)25)10-16(23)14-5-7-15(21)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,24,25)
InChIKeySBNYSYYYPISVGR-UHFFFAOYSA-N
XLogP3.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 76844442
4-(methoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123649695
2-[2-(3-bromo-4-nitrophenyl)-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 126647080
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 129096346
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 150053212
1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(4-bromophenyl)methyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 162677631
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 174883539
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 155391172

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 123915304) is 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COCC1CN(C(=O)OC(C)(C)C)C(CC(=O)c2ccc(Br)cc2)(C(=O)O)C1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SBNYSYYYPISVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO6/c1-19(2,3)28-18(26)22-11-13(12-27-4)9-20(22,17(24)25)10-16(23)14-5-7-15(21)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,24,25).
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 456.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123915304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).