(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate

C16H11N2O7- — CID 134852549

IUPAC(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate
SMILESC=C(C(=O)OC)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)[O-]
InChIInChI=1S/C16H12N2O7/c1-7(16(24)25-2)17-11(15(22)23)10(14(17)21)18-12(19)8-5-3-4-6-9(8)13(18)20/h3-6,10-11H,1H2,2H3,(H,22,23)/p-1/t10-,11-/m0/s1
InChIKeyRGIPPHMMLVDPGH-QWRGUYRKSA-M
MW343.27 g/mol
LogP-1.70
Rot. Bonds4

About (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate

(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate (PubChem CID 134852549) has the molecular formula C16H11N2O7- and a molecular weight of 343.27 g/mol. Its IUPAC name is (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Name(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate
PubChem CID134852549
Molecular FormulaC16H11N2O7-
Molecular Weight343.27 g/mol
Exact Mass343.06
IUPAC Name(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate
SMILESC=C(C(=O)OC)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)[O-]
InChIInChI=1S/C16H12N2O7/c1-7(16(24)25-2)17-11(15(22)23)10(14(17)21)18-12(19)8-5-3-4-6-9(8)13(18)20/h3-6,10-11H,1H2,2H3,(H,22,23)/p-1/t10-,11-/m0/s1
InChIKeyRGIPPHMMLVDPGH-QWRGUYRKSA-M
XLogP-1.70
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 5-1.70
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'}

Analyze (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Phthalimidobutyrolactone
CID 2783926
Methyl 2-phthalimidoacetate
CID 277790
N-Phthaloylalanine methyl ester
CID 599930
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-, 2-propenyl ester
CID 2247907
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-(2,5-Dioxotetrahydrofuran-3-yl)isoindoline-1,3-dione
CID 274694
Ethyl 3-amino-4-(2-(phthalimido)ethoxy)crotonate
CID 57376450
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
Pentanedioic acid, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, dimethyl ester, (S)-
CID 208874
1-tert-butyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl) azetidine-1,2-dicarboxylate
CID 155340601
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-enoate
CID 378438
Ethyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 305258

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate (CID 134852549) is (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate is C=C(C(=O)OC)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)[O-].
What is the InChIKey of (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate?
The InChIKey is RGIPPHMMLVDPGH-QWRGUYRKSA-M. The full InChI is InChI=1S/C16H12N2O7/c1-7(16(24)25-2)17-11(15(22)23)10(14(17)21)18-12(19)8-5-3-4-6-9(8)13(18)20/h3-6,10-11H,1H2,2H3,(H,22,23)/p-1/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate?
(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate has a molecular weight of 343.27 g/mol, XLogP of -1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134852549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).