methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate

C20H16BrN3O2 — CID 170946010

IUPACmethyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1NC(c2cccc(Br)c2)C(C#N)(C#N)C1c1ccccc1
InChIInChI=1S/C20H16BrN3O2/c1-26-19(25)17-16(13-6-3-2-4-7-13)20(11-22,12-23)18(24-17)14-8-5-9-15(21)10-14/h2-10,16-18,24H,1H3
InChIKeyRJMQZBWGFNOGNT-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.45
Rot. Bonds3

About methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate

methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate (PubChem CID 170946010) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
PubChem CID170946010
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Namemethyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1NC(c2cccc(Br)c2)C(C#N)(C#N)C1c1ccccc1
InChIInChI=1S/C20H16BrN3O2/c1-26-19(25)17-16(13-6-3-2-4-7-13)20(11-22,12-23)18(24-17)14-8-5-9-15(21)10-14/h2-10,16-18,24H,1H3
InChIKeyRJMQZBWGFNOGNT-UHFFFAOYSA-N
XLogP3.45
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate
CID 135026537
2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile
CID 175999552
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126333437
dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
CID 100883085
methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 45490057
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 71665023

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate (CID 170946010) is methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate is COC(=O)C1NC(c2cccc(Br)c2)C(C#N)(C#N)C1c1ccccc1.
What is the InChIKey of methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is RJMQZBWGFNOGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-26-19(25)17-16(13-6-3-2-4-7-13)20(11-22,12-23)18(24-17)14-8-5-9-15(21)10-14/h2-10,16-18,24H,1H3.
What are the key properties of methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate?
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 410.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 170946010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).