tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate

C17H23NO3 — CID 159935899

IUPACtert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate
SMILESC=CC(=O)NCCc1ccc(CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-5-15(19)18-11-10-13-6-8-14(9-7-13)12-16(20)21-17(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,18,19)
InChIKeyKOSMTCIDXSYFQK-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate

tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate (PubChem CID 159935899) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate
PubChem CID159935899
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate
SMILESC=CC(=O)NCCc1ccc(CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-5-15(19)18-11-10-13-6-8-14(9-7-13)12-16(20)21-17(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,18,19)
InChIKeyKOSMTCIDXSYFQK-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.42
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-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate (CID 159935899) is tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate is C=CC(=O)NCCc1ccc(CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate?
The InChIKey is KOSMTCIDXSYFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-15(19)18-11-10-13-6-8-14(9-7-13)12-16(20)21-17(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,18,19).
What are the key properties of tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate?
tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate has a molecular weight of 289.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate is sourced from PubChem (CID 159935899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).