tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate

C19H24N2O2 — CID 57256728

IUPACtert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate
SMILESCC(C)(C)OC(=O)CC(CN)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C19H24N2O2/c1-19(2,3)23-18(22)12-16(13-20)14-7-9-15(10-8-14)17-6-4-5-11-21-17/h4-11,16H,12-13,20H2,1-3H3
InChIKeyXJAVLHJCSSXBLX-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate

tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate (PubChem CID 57256728) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate
PubChem CID57256728
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nametert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate
SMILESCC(C)(C)OC(=O)CC(CN)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C19H24N2O2/c1-19(2,3)23-18(22)12-16(13-20)14-7-9-15(10-8-14)17-6-4-5-11-21-17/h4-11,16H,12-13,20H2,1-3H3
InChIKeyXJAVLHJCSSXBLX-UHFFFAOYSA-N
XLogP3.52
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate?
The IUPAC name of tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate (CID 57256728) is tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate.
What is the SMILES notation for tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate?
The canonical SMILES for tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate is CC(C)(C)OC(=O)CC(CN)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate?
The InChIKey is XJAVLHJCSSXBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-19(2,3)23-18(22)12-16(13-20)14-7-9-15(10-8-14)17-6-4-5-11-21-17/h4-11,16H,12-13,20H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate?
tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate has a molecular weight of 312.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate is sourced from PubChem (CID 57256728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).