tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate

C9H15NO4 — CID 148841237

IUPACtert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate
SMILESCNC(=O)C(=CO)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(13)6(5-11)7(12)10-4/h5,11H,1-4H3,(H,10,12)
InChIKeyCDYMPBBOFMENCX-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.52
Rot. Bonds2

About tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate

tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate (PubChem CID 148841237) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate
PubChem CID148841237
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nametert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate
SMILESCNC(=O)C(=CO)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(13)6(5-11)7(12)10-4/h5,11H,1-4H3,(H,10,12)
InChIKeyCDYMPBBOFMENCX-UHFFFAOYSA-N
XLogP0.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate
CID 134502254
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
tert-butyl acetate
CID 159704758
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
tert-butyl 2-bromobut-2-enoate
CID 86092926
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl 2-[tert-butyl(dimethyl)silyl]-2-oxoacetate
CID 11622880
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate (CID 148841237) is tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate is CNC(=O)C(=CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate?
The InChIKey is CDYMPBBOFMENCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)6(5-11)7(12)10-4/h5,11H,1-4H3,(H,10,12).
What are the key properties of tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate?
tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate is sourced from PubChem (CID 148841237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).