2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate

C11H19NO3 — CID 174525423

IUPAC2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate
SMILESCC(=CC(=O)CN)C(=O)OCC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(5-9(13)6-12)10(14)15-7-11(2,3)4/h5H,6-7,12H2,1-4H3
InChIKeyIXLKURNBFUIMEA-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.05
Rot. Bonds4

About 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate

2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate (PubChem CID 174525423) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate
PubChem CID174525423
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate
SMILESCC(=CC(=O)CN)C(=O)OCC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(5-9(13)6-12)10(14)15-7-11(2,3)4/h5H,6-7,12H2,1-4H3
InChIKeyIXLKURNBFUIMEA-UHFFFAOYSA-N
XLogP1.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl acetate
CID 13552
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
bis(2,2,3,3,4,4,4-heptafluorobutyl) (Z)-2-methylbut-2-enedioate
CID 139640341
bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate
CID 139640383
ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate
CID 73228770
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate
CID 5367751
2,2-dimethylpropyl carboniodidate
CID 71320370
2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
azane;ethyl 2,4,4-trimethylpent-2-enoate
CID 175378002
2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate
CID 139607663
2,2,4-trimethylpent-4-enyl (E)-2-methylbut-2-enoate
CID 15800965

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate?
The IUPAC name of 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate (CID 174525423) is 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate is CC(=CC(=O)CN)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate?
The InChIKey is IXLKURNBFUIMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(5-9(13)6-12)10(14)15-7-11(2,3)4/h5H,6-7,12H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate?
2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 174525423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).