tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate

C35H37N3O3 — CID 59324961

IUPACtert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2/C=C/c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C35H37N3O3/c1-26-24-31(32(28-16-10-6-11-17-28)38(26)29-18-12-7-13-19-29)33(39)37-23-22-36(34(40)41-35(2,3)4)25-30(37)21-20-27-14-8-5-9-15-27/h5-21,24,30H,22-23,25H2,1-4H3/b21-20+/t30-/m1/s1
InChIKeyPEZISSIUKIPFSE-JGNKQBHLSA-N
MW547.70 g/mol
LogP7.23
Rot. Bonds5

About tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate

tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate (PubChem CID 59324961) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate
PubChem CID59324961
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC Nametert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2/C=C/c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C35H37N3O3/c1-26-24-31(32(28-16-10-6-11-17-28)38(26)29-18-12-7-13-19-29)33(39)37-23-22-36(34(40)41-35(2,3)4)25-30(37)21-20-27-14-8-5-9-15-27/h5-21,24,30H,22-23,25H2,1-4H3/b21-20+/t30-/m1/s1
InChIKeyPEZISSIUKIPFSE-JGNKQBHLSA-N
XLogP7.23
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid
CID 68664316
1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 59325209
tert-butyl (3S)-4-(2-cyclohexa-1,3-dien-1-yl-5-methyl-1-phenylpyrrole-3-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 143526580
tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 59325024
2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid
CID 143526882
tert-butyl 3-(hydroxymethyl)-4-(2-oxo-3,4-diphenyl-1H-imidazole-5-carbonyl)piperazine-1-carboxylate
CID 25000217
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate
CID 143526862
tert-butyl (2S)-2-(2-phenylethenyl)piperazine-1-carboxylate
CID 174681084
(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665328
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethenyl)pyrrolidine-1-carboxylate
CID 57372199
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
CID 90789591

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate (CID 59324961) is tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate is Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2/C=C/c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate?
The InChIKey is PEZISSIUKIPFSE-JGNKQBHLSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-26-24-31(32(28-16-10-6-11-17-28)38(26)29-18-12-7-13-19-29)33(39)37-23-22-36(34(40)41-35(2,3)4)25-30(37)21-20-27-14-8-5-9-15-27/h5-21,24,30H,22-23,25H2,1-4H3/b21-20+/t30-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate?
tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).