benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

C26H32N2O5 — CID 11155206

IUPACbenzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESC[C@H](NC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-19(22(29)33-25(2,3)4)27-23(30)26(17-20-11-7-5-8-12-20)15-16-28(26)24(31)32-18-21-13-9-6-10-14-21/h5-14,19H,15-18H2,1-4H3,(H,27,30)/t19-,26?/m0/s1
InChIKeyJQWLMYLEGNFFMP-SXMXNQBWSA-N
MW452.55 g/mol
LogP3.86
Rot. Bonds7

About benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 11155206) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID11155206
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Namebenzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESC[C@H](NC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O5/c1-19(22(29)33-25(2,3)4)27-23(30)26(17-20-11-7-5-8-12-20)15-16-28(26)24(31)32-18-21-13-9-6-10-14-21/h5-14,19H,15-18H2,1-4H3,(H,27,30)/t19-,26?/m0/s1
InChIKeyJQWLMYLEGNFFMP-SXMXNQBWSA-N
XLogP3.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (CID 11155206) is benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is C[C@H](NC(=O)C1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is JQWLMYLEGNFFMP-SXMXNQBWSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-19(22(29)33-25(2,3)4)27-23(30)26(17-20-11-7-5-8-12-20)15-16-28(26)24(31)32-18-21-13-9-6-10-14-21/h5-14,19H,15-18H2,1-4H3,(H,27,30)/t19-,26?/m0/s1.
What are the key properties of benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 11155206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).