benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate

C21H23NO3 — CID 118300618

IUPACbenzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate
SMILESCc1ccc(CC[C@@]2(C)C(=O)N[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H23NO3/c1-15-8-10-16(11-9-15)12-13-21(2)18(22-20(21)24)19(23)25-14-17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,22,24)/t18-,21-/m1/s1
InChIKeyUPKUVSXPNORROP-WIYYLYMNSA-N
MW337.42 g/mol
LogP3.18
Rot. Bonds6

About benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate

benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 118300618) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate
PubChem CID118300618
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namebenzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate
SMILESCc1ccc(CC[C@@]2(C)C(=O)N[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H23NO3/c1-15-8-10-16(11-9-15)12-13-21(2)18(22-20(21)24)19(23)25-14-17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,22,24)/t18-,21-/m1/s1
InChIKeyUPKUVSXPNORROP-WIYYLYMNSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-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

ethyl 3-methyl-5-oxo-3-(2-phenylethyl)pyrrolidine-2-carboxylate
CID 105360348
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315
dibenzyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 3994100
dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 11947427
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl carbonochloridate;toluene
CID 86663382
benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 118291974
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
(4-methylphenyl)methyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 695424

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate (CID 118300618) is benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate is Cc1ccc(CC[C@@]2(C)C(=O)N[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is UPKUVSXPNORROP-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-8-10-16(11-9-15)12-13-21(2)18(22-20(21)24)19(23)25-14-17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,22,24)/t18-,21-/m1/s1.
What are the key properties of benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate?
benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 118300618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).