[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate

C18H25NO3 — CID 171342766

IUPAC[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(C)C(OC(=O)/C=C/c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-13(2)16(17(21)19-18(3,4)5)22-15(20)12-11-14-9-7-6-8-10-14/h6-13,16H,1-5H3,(H,19,21)/b12-11+
InChIKeyRJWJPIHLWHDCEC-VAWYXSNFSA-N
MW303.40 g/mol
LogP3.18
Rot. Bonds5

About [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate

[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 171342766) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID171342766
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(C)C(OC(=O)/C=C/c1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-13(2)16(17(21)19-18(3,4)5)22-15(20)12-11-14-9-7-6-8-10-14/h6-13,16H,1-5H3,(H,19,21)/b12-11+
InChIKeyRJWJPIHLWHDCEC-VAWYXSNFSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.18
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 [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate (CID 171342766) is [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate is CC(C)C(OC(=O)/C=C/c1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is RJWJPIHLWHDCEC-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(2)16(17(21)19-18(3,4)5)22-15(20)12-11-14-9-7-6-8-10-14/h6-13,16H,1-5H3,(H,19,21)/b12-11+.
What are the key properties of [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate?
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 303.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 171342766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).