tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate

C12H21NO3 — CID 140567013

IUPACtert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate
SMILESC=CCNC(=O)CC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-13-10(14)8-9(2)11(15)16-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,14)
InChIKeyUVZDHDQETNXDAY-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds5

About tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate

tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate (PubChem CID 140567013) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate
PubChem CID140567013
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate
SMILESC=CCNC(=O)CC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-6-7-13-10(14)8-9(2)11(15)16-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,14)
InChIKeyUVZDHDQETNXDAY-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate?
The IUPAC name of tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate (CID 140567013) is tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate?
The canonical SMILES for tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate is C=CCNC(=O)CC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate?
The InChIKey is UVZDHDQETNXDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-13-10(14)8-9(2)11(15)16-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,13,14).
What are the key properties of tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate?
tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxo-4-(prop-2-enylamino)butanoate is sourced from PubChem (CID 140567013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).