tert-butyl 2-(prop-2-enoylamino)butanoate

C11H19NO3 — CID 139499062

IUPACtert-butyl 2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-6-8(12-9(13)7-2)10(14)15-11(3,4)5/h7-8H,2,6H2,1,3-5H3,(H,12,13)
InChIKeyNGOYMBBOOMUCEB-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds4

About tert-butyl 2-(prop-2-enoylamino)butanoate

tert-butyl 2-(prop-2-enoylamino)butanoate (PubChem CID 139499062) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 2-(prop-2-enoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 2-(prop-2-enoylamino)butanoate
PubChem CID139499062
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 2-(prop-2-enoylamino)butanoate
SMILESC=CC(=O)NC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-6-8(12-9(13)7-2)10(14)15-11(3,4)5/h7-8H,2,6H2,1,3-5H3,(H,12,13)
InChIKeyNGOYMBBOOMUCEB-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(prop-2-enoylamino)butanoate?
The IUPAC name of tert-butyl 2-(prop-2-enoylamino)butanoate (CID 139499062) is tert-butyl 2-(prop-2-enoylamino)butanoate.
What is the SMILES notation for tert-butyl 2-(prop-2-enoylamino)butanoate?
The canonical SMILES for tert-butyl 2-(prop-2-enoylamino)butanoate is C=CC(=O)NC(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(prop-2-enoylamino)butanoate?
The InChIKey is NGOYMBBOOMUCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-8(12-9(13)7-2)10(14)15-11(3,4)5/h7-8H,2,6H2,1,3-5H3,(H,12,13).
What are the key properties of tert-butyl 2-(prop-2-enoylamino)butanoate?
tert-butyl 2-(prop-2-enoylamino)butanoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(prop-2-enoylamino)butanoate is sourced from PubChem (CID 139499062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).