methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate

C19H23NO6 — CID 11728119

IUPACmethyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H23NO6/c1-19(2)25-12-14(26-19)16-17(24-11-13-7-5-4-6-8-13)18(22)20(16)10-9-15(21)23-3/h4-10,14,16-17H,11-12H2,1-3H3/b10-9+/t14-,16+,17-/m1/s1
InChIKeyKNYBHOHWJSKBFP-RSZPCKIUSA-N
MW361.39 g/mol
LogP1.62
Rot. Bonds6

About methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate

methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate (PubChem CID 11728119) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate
PubChem CID11728119
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H23NO6/c1-19(2)25-12-14(26-19)16-17(24-11-13-7-5-4-6-8-13)18(22)20(16)10-9-15(21)23-3/h4-10,14,16-17H,11-12H2,1-3H3/b10-9+/t14-,16+,17-/m1/s1
InChIKeyKNYBHOHWJSKBFP-RSZPCKIUSA-N
XLogP1.62
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(2R,3S)-3-acetyloxy-1-benzyl-4-oxoazetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 390824
(3R,4S)-4-[(4S)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-3-[(1R)-1-fluoroethyl]-1-[methoxy(phenyl)methyl]azetidin-2-one
CID 67834540
2-(3-(Acetyloxy)-1-benzyl-4-oxo-2-azetidinyl)-2-(benzyloxy)ethyl (acetyloxy)acetate
CID 496414
[(2R)-2-[(2R,3S)-3-acetyloxy-4-oxo-1-[(1R)-1-phenylethyl]azetidin-2-yl]-2-phenylmethoxyethyl] 2-acetyloxyacetate
CID 15386263
(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
CID 102308769
(3S,4S)-3-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[methoxy(phenyl)methyl]azetidin-2-one
CID 67835698
benzyl N-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-prop-1-enylazetidin-3-yl]carbamate
CID 70412579
benzyl N-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-1-[(Z)-prop-1-enyl]azetidin-3-yl]carbamate
CID 70412580
benzyl N-[3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-1-yl]prop-1-enyl]carbamate
CID 70493324
Benzyl 3-[2-(2-acetyloxyethyl)-4-oxoazetidin-1-yl]-2-hydroxypropanoate
CID 70578244
(2S,4R)-2-Benzyl 1-methyl 4-(2-ethoxy-2-oxoethoxy)pyrrolidine-1,2-dicarboxylate
CID 89711781
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-one
CID 123307028

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate (CID 11728119) is methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate is COC(=O)/C=C/N1C(=O)[C@H](OCc2ccccc2)[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate?
The InChIKey is KNYBHOHWJSKBFP-RSZPCKIUSA-N. The full InChI is InChI=1S/C19H23NO6/c1-19(2)25-12-14(26-19)16-17(24-11-13-7-5-4-6-8-13)18(22)20(16)10-9-15(21)23-3/h4-10,14,16-17H,11-12H2,1-3H3/b10-9+/t14-,16+,17-/m1/s1.
What are the key properties of methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate?
methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate has a molecular weight of 361.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]prop-2-enoate is sourced from PubChem (CID 11728119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).