methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

C21H22N2O4 — CID 5278438

IUPACmethyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CC(=O)N1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-15(17-11-7-4-8-12-17)22-20(26)23-18(24)14-21(23,19(25)27-2)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,22,26)/t15-,21-/m0/s1
InChIKeyBJHWMKKBQRZXLG-BTYIYWSLSA-N
MW366.42 g/mol
LogP2.84
Rot. Bonds5

About methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (PubChem CID 5278438) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
PubChem CID5278438
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CC(=O)N1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-15(17-11-7-4-8-12-17)22-20(26)23-18(24)14-21(23,19(25)27-2)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,22,26)/t15-,21-/m0/s1
InChIKeyBJHWMKKBQRZXLG-BTYIYWSLSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The IUPAC name of methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (CID 5278438) is methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The canonical SMILES for methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is COC(=O)[C@]1(Cc2ccccc2)CC(=O)N1C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The InChIKey is BJHWMKKBQRZXLG-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(17-11-7-4-8-12-17)22-20(26)23-18(24)14-21(23,19(25)27-2)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,22,26)/t15-,21-/m0/s1.
What are the key properties of methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-4-oxo-1-[[(1S)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is sourced from PubChem (CID 5278438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).