(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate

C20H29NO3 — CID 67943066

IUPAC(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C20H29NO3/c1-9-16(22)21-12-17(23)24-18-14(19(3,4)5)10-13(2)11-15(18)20(6,7)8/h9-11H,1,12H2,2-8H3,(H,21,22)
InChIKeyDVNYJBSEFIGIAQ-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.80
Rot. Bonds4

About (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate

(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate (PubChem CID 67943066) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
PubChem CID67943066
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C20H29NO3/c1-9-16(22)21-12-17(23)24-18-14(19(3,4)5)10-13(2)11-15(18)20(6,7)8/h9-11H,1,12H2,2-8H3,(H,21,22)
InChIKeyDVNYJBSEFIGIAQ-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate (CID 67943066) is (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate?
The InChIKey is DVNYJBSEFIGIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-9-16(22)21-12-17(23)24-18-14(19(3,4)5)10-13(2)11-15(18)20(6,7)8/h9-11H,1,12H2,2-8H3,(H,21,22).
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate?
(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate has a molecular weight of 331.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 67943066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).