benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C25H32N2O4 — CID 51032116

IUPACbenzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCc1cc(CC)c(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)c(CC)c1
InChIInChI=1S/C25H32N2O4/c1-4-17-12-19(5-2)23(20(6-3)13-17)26-24(29)22-14-21(28)15-27(22)25(30)31-16-18-10-8-7-9-11-18/h7-13,21-22,28H,4-6,14-16H2,1-3H3,(H,26,29)/t21-,22+/m1/s1
InChIKeyNXIYTJHVKVJEFR-YADHBBJMSA-N
MW424.54 g/mol
LogP4.08
Rot. Bonds7

About benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 51032116) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID51032116
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namebenzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCc1cc(CC)c(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)c(CC)c1
InChIInChI=1S/C25H32N2O4/c1-4-17-12-19(5-2)23(20(6-3)13-17)26-24(29)22-14-21(28)15-27(22)25(30)31-16-18-10-8-7-9-11-18/h7-13,21-22,28H,4-6,14-16H2,1-3H3,(H,26,29)/t21-,22+/m1/s1
InChIKeyNXIYTJHVKVJEFR-YADHBBJMSA-N
XLogP4.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418
benzyl (2S,4S)-2-[(5-chloro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126011687
benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123819
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 126011143
benzyl (2R,5R)-5-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 118193066

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 51032116) is benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is CCc1cc(CC)c(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)c(CC)c1.
What is the InChIKey of benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NXIYTJHVKVJEFR-YADHBBJMSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-17-12-19(5-2)23(20(6-3)13-17)26-24(29)22-14-21(28)15-27(22)25(30)31-16-18-10-8-7-9-11-18/h7-13,21-22,28H,4-6,14-16H2,1-3H3,(H,26,29)/t21-,22+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51032116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).