tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate

C15H25N3O4 — CID 134917741

IUPACtert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate
SMILESC=CCN[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-7-8-16-10(2)12(19)18-11(9-17(6)14(18)21)13(20)22-15(3,4)5/h7,10-11,16H,1,8-9H2,2-6H3/t10-,11-/m0/s1
InChIKeyRKAKEZPEEIGSPJ-QWRGUYRKSA-N
MW311.38 g/mol
LogP0.75
Rot. Bonds5

About tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate

tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate (PubChem CID 134917741) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate
PubChem CID134917741
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate
SMILESC=CCN[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-7-8-16-10(2)12(19)18-11(9-17(6)14(18)21)13(20)22-15(3,4)5/h7,10-11,16H,1,8-9H2,2-6H3/t10-,11-/m0/s1
InChIKeyRKAKEZPEEIGSPJ-QWRGUYRKSA-N
XLogP0.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2S)-4-methyl-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxopentan-2-yl]propanedioate
CID 10836280
2-[(2R)-4-methyl-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxopentan-2-yl]propanedioic acid
CID 11795258
dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate
CID 10573061
tert-butyl (2S)-1-[(2S)-2-(prop-2-enylamino)propanoyl]pyrrolidine-2-carboxylate
CID 134917740
tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10836259
tert-butyl (4S)-3-[(2S)-2-(benzylamino)-2-phenylacetyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10949913
tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 14801864
dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate
CID 10504254
(4S)-3-[(2S)-2-(benzylamino)propanoyl]-1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]imidazolidin-2-one
CID 10736439
tert-butyl 2-methyl-3-(prop-2-enylamino)butanoate
CID 134883962
tert-butyl 7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67980146
benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
CID 14801869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate?
The IUPAC name of tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate (CID 134917741) is tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate is C=CCN[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate?
The InChIKey is RKAKEZPEEIGSPJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-7-8-16-10(2)12(19)18-11(9-17(6)14(18)21)13(20)22-15(3,4)5/h7,10-11,16H,1,8-9H2,2-6H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate?
tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate is sourced from PubChem (CID 134917741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).