benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate

C27H20N2O5 — CID 134852555

IUPACbenzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate
SMILESC=C(c1ccccc1)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C27H20N2O5/c1-17(19-12-6-3-7-13-19)28-23(27(33)34-16-18-10-4-2-5-11-18)22(26(28)32)29-24(30)20-14-8-9-15-21(20)25(29)31/h2-15,22-23H,1,16H2/t22-,23-/m0/s1
InChIKeyPXQYBMKMVDMPOA-GOTSBHOMSA-N
MW452.47 g/mol
LogP3.28
Rot. Bonds6

About benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate

benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate (PubChem CID 134852555) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate
PubChem CID134852555
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Namebenzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate
SMILESC=C(c1ccccc1)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C27H20N2O5/c1-17(19-12-6-3-7-13-19)28-23(27(33)34-16-18-10-4-2-5-11-18)22(26(28)32)29-24(30)20-14-8-9-15-21(20)25(29)31/h2-15,22-23H,1,16H2/t22-,23-/m0/s1
InChIKeyPXQYBMKMVDMPOA-GOTSBHOMSA-N
XLogP3.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677162
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl 4-bromo-3-oxocyclohexane-1-carboxylate
CID 146240374
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
benzyl benzoate
CID 2345
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
1-phenylethenoxymethylbenzene;tetrabromomethane
CID 174884252

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate (CID 134852555) is benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate is C=C(c1ccccc1)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate?
The InChIKey is PXQYBMKMVDMPOA-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-17(19-12-6-3-7-13-19)28-23(27(33)34-16-18-10-4-2-5-11-18)22(26(28)32)29-24(30)20-14-8-9-15-21(20)25(29)31/h2-15,22-23H,1,16H2/t22-,23-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate?
benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate is sourced from PubChem (CID 134852555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).