tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate

C17H20N2O2 — CID 45480517

IUPACtert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate
SMILESCc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19)
InChIKeyRZGNTHQZYZRDDB-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate

tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate (PubChem CID 45480517) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate
PubChem CID45480517
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nametert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate
SMILESCc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19)
InChIKeyRZGNTHQZYZRDDB-UHFFFAOYSA-N
XLogP3.59
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate?
The IUPAC name of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate (CID 45480517) is tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate?
The canonical SMILES for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate is Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate?
The InChIKey is RZGNTHQZYZRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4/h5-10H,1-4H3,(H2,18,19).
What are the key properties of tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate?
tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 45480517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).