methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate

C18H21NO4 — CID 15358912

IUPACmethyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
SMILESC=C(C)[C@H]1[C@H](C(C)=O)C(=O)N1C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-11(2)16-15(12(3)20)17(21)19(16)14(18(22)23-4)10-13-8-6-5-7-9-13/h5-9,14-16H,1,10H2,2-4H3/t14?,15-,16-/m0/s1
InChIKeyQFFDGFKADXIDOP-YVZMLIKISA-N
MW315.37 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate

methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate (PubChem CID 15358912) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
PubChem CID15358912
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate
SMILESC=C(C)[C@H]1[C@H](C(C)=O)C(=O)N1C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H21NO4/c1-11(2)16-15(12(3)20)17(21)19(16)14(18(22)23-4)10-13-8-6-5-7-9-13/h5-9,14-16H,1,10H2,2-4H3/t14?,15-,16-/m0/s1
InChIKeyQFFDGFKADXIDOP-YVZMLIKISA-N
XLogP1.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
methyl (2S)-2-(3-acetyl-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)-3-phenylpropanoate
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methyl 2-(3-amino-2-oxo-4-phenylazetidin-1-yl)-3-phenylpropanoate
CID 20522477
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
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methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl 2-(3,5-diphenyl-5H-1,2,4-oxadiazol-4-yl)-3-phenylpropanoate
CID 171987739
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-[(3aR,4S,6S,6aS)-4,6-diethynyl-2-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropanoate
CID 177385052
methyl 2-[(1R,4'R,5S,7R)-3-benzyl-2,2'-dioxo-4'-phenylspiro[6,8-dioxa-3-azabicyclo[3.2.1]octane-7,3'-azetidine]-1'-yl]-3-phenylpropanoate
CID 23643105

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate (CID 15358912) is methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate is C=C(C)[C@H]1[C@H](C(C)=O)C(=O)N1C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate?
The InChIKey is QFFDGFKADXIDOP-YVZMLIKISA-N. The full InChI is InChI=1S/C18H21NO4/c1-11(2)16-15(12(3)20)17(21)19(16)14(18(22)23-4)10-13-8-6-5-7-9-13/h5-9,14-16H,1,10H2,2-4H3/t14?,15-,16-/m0/s1.
What are the key properties of methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate?
methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate has a molecular weight of 315.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-3-acetyl-2-oxo-4-prop-1-en-2-ylazetidin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 15358912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).