methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate

C17H20N2O6 — CID 88808588

IUPACmethyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N)[C@H]1OC(=O)COc1ccccc1
InChIInChI=1S/C17H20N2O6/c1-10(2)14(17(22)23-3)19-15(21)13(18)16(19)25-12(20)9-24-11-7-5-4-6-8-11/h4-8,13,16H,9,18H2,1-3H3/t13-,16-/m1/s1
InChIKeyRLFBFJVFRWYATL-CZUORRHYSA-N
MW348.36 g/mol
LogP0.57
Rot. Bonds6

About methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 88808588) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID88808588
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N)[C@H]1OC(=O)COc1ccccc1
InChIInChI=1S/C17H20N2O6/c1-10(2)14(17(22)23-3)19-15(21)13(18)16(19)25-12(20)9-24-11-7-5-4-6-8-11/h4-8,13,16H,9,18H2,1-3H3/t13-,16-/m1/s1
InChIKeyRLFBFJVFRWYATL-CZUORRHYSA-N
XLogP0.57
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate with MolForge

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Related Compounds

benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate
CID 12961437
methyl (E)-3-hydroxy-2-[(2R,3R)-2-methylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54679882
methyl 2-phenoxyethaneperoxoate
CID 57363881
(2R,3R)-3-amino-1-(1-methoxy-3-methyl-1-oxobut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 11242903
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
methyl 2-iodoprop-2-enoate;methyl 2-phenoxyacetate;phenol
CID 158623302
propan-2-yl 2-phenoxyacetate
CID 11367560
(Z)-2-[2-chloro-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-4-methoxy-3-methylbut-2-enoic acid
CID 70591765
methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 67947345
[2-(methylamino)-2-oxoethyl] 2-phenoxyacetate
CID 7980270
benzhydryl 2-[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22807044
methyl 2-(2-phenoxyethoxy)prop-2-enoate
CID 174353972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate (CID 88808588) is methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@@H](N)[C@H]1OC(=O)COc1ccccc1.
What is the InChIKey of methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is RLFBFJVFRWYATL-CZUORRHYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10(2)14(17(22)23-3)19-15(21)13(18)16(19)25-12(20)9-24-11-7-5-4-6-8-11/h4-8,13,16H,9,18H2,1-3H3/t13-,16-/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 348.36 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-3-amino-2-oxo-4-(2-phenoxyacetyl)oxyazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 88808588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).