methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C19H18N2O7 — CID 10883554

IUPACmethyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H18N2O7/c1-9(2)13(19(26)27-4)21-17(25)14(18(21)28-10(3)22)20-15(23)11-7-5-6-8-12(11)16(20)24/h5-8,14,18H,1-4H3/t14-,18+/m1/s1
InChIKeyHLYQCKQJQXJXKV-KDOFPFPSSA-N
MW386.36 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 10883554) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID10883554
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Namemethyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H18N2O7/c1-9(2)13(19(26)27-4)21-17(25)14(18(21)28-10(3)22)20-15(23)11-7-5-6-8-12(11)16(20)24/h5-8,14,18H,1-4H3/t14-,18+/m1/s1
InChIKeyHLYQCKQJQXJXKV-KDOFPFPSSA-N
XLogP0.85
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Diethyl phthalimidomalonate
CID 79760
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-, 2-propenyl ester
CID 2247907
2-[1-Methyl-2-oxo-2-(4,7,10-trioxa-1-azacyclododecyl)ethyl]benzo[c]azoline-1,3-dione
CID 3095242
ethyl (7R,8R)-8-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
CID 11840216
2-(1-Morpholin-4-yl-1-oxopropan-2-yl)isoindole-1,3-dione
CID 660392
Diethyl 2-phthalimidomalonate-2-13C
CID 16211898
Ethyl 3-amino-4-(2-(phthalimido)ethoxy)crotonate
CID 57376450
2-[1-Oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propan-2-yl]isoindole-1,3-dione
CID 3095266
ethyl (7R,8R)-8-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
CID 11840214
2-[3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 2997609
4-tert-butyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl) morpholine-3,4-dicarboxylate
CID 146479598
1H-Isoindole-1,3(2H)-dione, 2-[(3S)-2-oxo-3-oxetanyl]-
CID 492070

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 10883554) is methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is HLYQCKQJQXJXKV-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-9(2)13(19(26)27-4)21-17(25)14(18(21)28-10(3)22)20-15(23)11-7-5-6-8-12(11)16(20)24/h5-8,14,18H,1-4H3/t14-,18+/m1/s1.
What are the key properties of methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 386.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S)-2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 10883554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).