tert-butyl 3-amino-3-phenylpropanoate

C13H19NO2 — CID 14557402

IUPACtert-butyl 3-amino-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(N)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3
InChIKeyTYYCBAISLMKLMT-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl 3-amino-3-phenylpropanoate

tert-butyl 3-amino-3-phenylpropanoate (PubChem CID 14557402) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl 3-amino-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-phenylpropanoate
PubChem CID14557402
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl 3-amino-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(N)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3
InChIKeyTYYCBAISLMKLMT-UHFFFAOYSA-N
XLogP2.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-phenylpropanoate?
The IUPAC name of tert-butyl 3-amino-3-phenylpropanoate (CID 14557402) is tert-butyl 3-amino-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-amino-3-phenylpropanoate?
The canonical SMILES for tert-butyl 3-amino-3-phenylpropanoate is CC(C)(C)OC(=O)CC(N)c1ccccc1.
What is the InChIKey of tert-butyl 3-amino-3-phenylpropanoate?
The InChIKey is TYYCBAISLMKLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3.
What are the key properties of tert-butyl 3-amino-3-phenylpropanoate?
tert-butyl 3-amino-3-phenylpropanoate has a molecular weight of 221.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-phenylpropanoate is sourced from PubChem (CID 14557402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).