dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

C15H16BrNO5 — CID 11046876

IUPACdimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Cc2cccc(Br)c2)C(=O)N1C(=O)OC
InChIInChI=1S/C15H16BrNO5/c1-21-14(19)12-8-10(13(18)17(12)15(20)22-2)6-9-4-3-5-11(16)7-9/h3-5,7,10,12H,6,8H2,1-2H3/t10-,12+/m1/s1
InChIKeyBTDRMQLFSTYHEX-PWSUYJOCSA-N
MW370.20 g/mol
LogP2.15
Rot. Bonds3

About dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11046876) has the molecular formula C15H16BrNO5 and a molecular weight of 370.20 g/mol. Its IUPAC name is dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11046876
Molecular FormulaC15H16BrNO5
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Namedimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Cc2cccc(Br)c2)C(=O)N1C(=O)OC
InChIInChI=1S/C15H16BrNO5/c1-21-14(19)12-8-10(13(18)17(12)15(20)22-2)6-9-4-3-5-11(16)7-9/h3-5,7,10,12H,6,8H2,1-2H3/t10-,12+/m1/s1
InChIKeyBTDRMQLFSTYHEX-PWSUYJOCSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2S,4R)-4-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11023670
dimethyl (2S,4R)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11782796
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 57444871
methyl 1-[2-(3-bromoanilino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971697
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766662
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate
CID 59287158
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 11046876) is dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Cc2cccc(Br)c2)C(=O)N1C(=O)OC.
What is the InChIKey of dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is BTDRMQLFSTYHEX-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H16BrNO5/c1-21-14(19)12-8-10(13(18)17(12)15(20)22-2)6-9-4-3-5-11(16)7-9/h3-5,7,10,12H,6,8H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 370.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11046876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).