methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

C21H22N2O8 — CID 54689652

IUPACmethyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(\C)O)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H22N2O8/c1-10(24)14(20(28)29-4)22-15(13-9-30-21(2,3)31-13)16(19(22)27)23-17(25)11-7-5-6-8-12(11)18(23)26/h5-8,13,15-16,24H,9H2,1-4H3/b14-10-/t13-,15+,16-/m0/s1
InChIKeyKYJQDJKNHOAPHL-QEPVEZQASA-N
MW430.41 g/mol
LogP0.98
Rot. Bonds4

About methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 54689652) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
PubChem CID54689652
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Namemethyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(\C)O)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C21H22N2O8/c1-10(24)14(20(28)29-4)22-15(13-9-30-21(2,3)31-13)16(19(22)27)23-17(25)11-7-5-6-8-12(11)18(23)26/h5-8,13,15-16,24H,9H2,1-4H3/b14-10-/t13-,15+,16-/m0/s1
InChIKeyKYJQDJKNHOAPHL-QEPVEZQASA-N
XLogP0.98
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate with MolForge

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Related Compounds

(3s,4s)-4-Acetoxy-1-(2-methyl-1-methoxycarbonyl-1-propenyl)-3-phthalimido-2-azetidinone
CID 10883554
4-Acetoxy-1-(1-methoxycarbonyl-2-methyl-1-propenyl)-3-phthalimido-2-azetidinone
CID 13366090
(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate
CID 134852549
Methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
CID 14581221
methyl 2-[(3R,4R)-4-allyl-3-phthalimido-2-oxoazetidin-1-yl]-3-methyl-2-butenoate
CID 14581222
Methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 15592326
2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione
CID 22845321
[(3R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate
CID 57272785
prop-2-enyl 2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 57311568
prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 57324896
[(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate
CID 67917032
prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 70354774

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (CID 54689652) is methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is COC(=O)/C(=C(\C)O)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is KYJQDJKNHOAPHL-QEPVEZQASA-N. The full InChI is InChI=1S/C21H22N2O8/c1-10(24)14(20(28)29-4)22-15(13-9-30-21(2,3)31-13)16(19(22)27)23-17(25)11-7-5-6-8-12(11)18(23)26/h5-8,13,15-16,24H,9H2,1-4H3/b14-10-/t13-,15+,16-/m0/s1.
What are the key properties of methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 430.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 54689652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).