butyl 2-methyl-2-(prop-2-enoylamino)propanoate

C11H19NO3 — CID 58645004

IUPACbutyl 2-methyl-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C)(C)C(=O)OCCCC
InChIInChI=1S/C11H19NO3/c1-5-7-8-15-10(14)11(3,4)12-9(13)6-2/h6H,2,5,7-8H2,1,3-4H3,(H,12,13)
InChIKeyVSBPOZRAXZQAKI-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds6

About butyl 2-methyl-2-(prop-2-enoylamino)propanoate

butyl 2-methyl-2-(prop-2-enoylamino)propanoate (PubChem CID 58645004) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is butyl 2-methyl-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namebutyl 2-methyl-2-(prop-2-enoylamino)propanoate
PubChem CID58645004
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namebutyl 2-methyl-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C)(C)C(=O)OCCCC
InChIInChI=1S/C11H19NO3/c1-5-7-8-15-10(14)11(3,4)12-9(13)6-2/h6H,2,5,7-8H2,1,3-4H3,(H,12,13)
InChIKeyVSBPOZRAXZQAKI-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The IUPAC name of butyl 2-methyl-2-(prop-2-enoylamino)propanoate (CID 58645004) is butyl 2-methyl-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for butyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for butyl 2-methyl-2-(prop-2-enoylamino)propanoate is C=CC(=O)NC(C)(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methyl-2-(prop-2-enoylamino)propanoate?
The InChIKey is VSBPOZRAXZQAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-7-8-15-10(14)11(3,4)12-9(13)6-2/h6H,2,5,7-8H2,1,3-4H3,(H,12,13).
What are the key properties of butyl 2-methyl-2-(prop-2-enoylamino)propanoate?
butyl 2-methyl-2-(prop-2-enoylamino)propanoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 58645004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).