[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C15H19NO3 — CID 2508922

IUPAC[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCC(C)(C)NC(=O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)16-13(17)11-19-14(18)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,16,17)/b10-9+
InChIKeyLSCQYTABKWPWHS-MDZDMXLPSA-N
MW261.32 g/mol
LogP2.16
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2508922) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2508922
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCC(C)(C)NC(=O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)16-13(17)11-19-14(18)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,16,17)/b10-9+
InChIKeyLSCQYTABKWPWHS-MDZDMXLPSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.16
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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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508820
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790922
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
2-[2-(tert-butylamino)ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 163977114
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8884344

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2508922) is [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is CC(C)(C)NC(=O)COC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is LSCQYTABKWPWHS-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)16-13(17)11-19-14(18)10-9-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,16,17)/b10-9+.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 261.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2508922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).