2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

C24H26BrNO5 — CID 171320621

IUPAC2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC(Cc2ccccc2Br)C1C(=O)OCc1ccccc1
InChIInChI=1S/C24H26BrNO5/c1-24(2,3)31-23(29)26-20(27)14-18(13-17-11-7-8-12-19(17)25)21(26)22(28)30-15-16-9-5-4-6-10-16/h4-12,18,21H,13-15H2,1-3H3
InChIKeyCOBQPDYSQNUZFD-UHFFFAOYSA-N
MW488.38 g/mol
LogP4.89
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 171320621) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID171320621
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Name2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC(Cc2ccccc2Br)C1C(=O)OCc1ccccc1
InChIInChI=1S/C24H26BrNO5/c1-24(2,3)31-23(29)26-20(27)14-18(13-17-11-7-8-12-19(17)25)21(26)22(28)30-15-16-9-5-4-6-10-16/h4-12,18,21H,13-15H2,1-3H3
InChIKeyCOBQPDYSQNUZFD-UHFFFAOYSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 171320622
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018
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
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617308
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 171320621) is 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)CC(Cc2ccccc2Br)C1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is COBQPDYSQNUZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-24(2,3)31-23(29)26-20(27)14-18(13-17-11-7-8-12-19(17)25)21(26)22(28)30-15-16-9-5-4-6-10-16/h4-12,18,21H,13-15H2,1-3H3.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 488.38 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 3-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 171320621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).