3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

C17H20BrNO5 — CID 171320622

IUPAC3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)CC(Cc2ccc(Br)cc2)C1C(=O)O
InChIInChI=1S/C17H20BrNO5/c1-17(2,3)24-16(23)19-13(20)9-11(14(19)15(21)22)8-10-4-6-12(18)7-5-10/h4-7,11,14H,8-9H2,1-3H3,(H,21,22)
InChIKeyKFNRAELQSAGBGY-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.23
Rot. Bonds3

About 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 171320622) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID171320622
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Name3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)CC(Cc2ccc(Br)cc2)C1C(=O)O
InChIInChI=1S/C17H20BrNO5/c1-17(2,3)24-16(23)19-13(20)9-11(14(19)15(21)22)8-10-4-6-12(18)7-5-10/h4-7,11,14H,8-9H2,1-3H3,(H,21,22)
InChIKeyKFNRAELQSAGBGY-UHFFFAOYSA-N
XLogP3.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 77488885
2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 171320621
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
(5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 53487662
tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164585631
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (CID 171320622) is 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)CC(Cc2ccc(Br)cc2)C1C(=O)O.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is KFNRAELQSAGBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-17(2,3)24-16(23)19-13(20)9-11(14(19)15(21)22)8-10-4-6-12(18)7-5-10/h4-7,11,14H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 398.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171320622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).