tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate

C19H24N2O5 — CID 122533954

IUPACtert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate
SMILESCCOC(=O)/C=C/c1ccccc1N1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H24N2O5/c1-5-25-16(22)11-10-14-8-6-7-9-15(14)20-12-13-21(17(20)23)18(24)26-19(2,3)4/h6-11H,5,12-13H2,1-4H3/b11-10+
InChIKeyAUTVFRACHFPNOI-ZHACJKMWSA-N
MW360.41 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate

tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 122533954) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate
PubChem CID122533954
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate
SMILESCCOC(=O)/C=C/c1ccccc1N1CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H24N2O5/c1-5-25-16(22)11-10-14-8-6-7-9-15(14)20-12-13-21(17(20)23)18(24)26-19(2,3)4/h6-11H,5,12-13H2,1-4H3/b11-10+
InChIKeyAUTVFRACHFPNOI-ZHACJKMWSA-N
XLogP3.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123685254
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
CID 169480669
tert-butyl 3-(1-methylpyrazol-3-yl)-2-oxoimidazolidine-1-carboxylate
CID 118060737
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
ethyl (2S)-3-methyl-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]butanoate
CID 102400365
ethyl 3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480024
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate (CID 122533954) is tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate is CCOC(=O)/C=C/c1ccccc1N1CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is AUTVFRACHFPNOI-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-5-25-16(22)11-10-14-8-6-7-9-15(14)20-12-13-21(17(20)23)18(24)26-19(2,3)4/h6-11H,5,12-13H2,1-4H3/b11-10+.
What are the key properties of tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 122533954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).