tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate

C21H28N2O2 — CID 156551901

IUPACtert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate
SMILESCc1ccc(N)nc1-c1cccc(CC(C)(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H28N2O2/c1-14-10-11-17(22)23-18(14)16-9-7-8-15(12-16)13-21(5,6)19(24)25-20(2,3)4/h7-12H,13H2,1-6H3,(H2,22,23)
InChIKeyPNYICSMVHWMONX-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate

tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 156551901) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate
PubChem CID156551901
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nametert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate
SMILESCc1ccc(N)nc1-c1cccc(CC(C)(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H28N2O2/c1-14-10-11-17(22)23-18(14)16-9-7-8-15(12-16)13-21(5,6)19(24)25-20(2,3)4/h7-12H,13H2,1-6H3,(H2,22,23)
InChIKeyPNYICSMVHWMONX-UHFFFAOYSA-N
XLogP4.55
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(6-amino-3-fluoro-2-pyridinyl)phenyl]-2,2-dimethylpropanoic acid
CID 156541662
3-[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]benzoic acid
CID 156541522
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
tert-butyl 2,2-dimethyl-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 156801421
tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate
CID 174453472
butyl 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156801442
1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate
CID 71723785
methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156541265
tert-butyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167241012
6-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53229690
butyl 3-[4-(3-aminophenyl)phenyl]-2,2-dimethylpropanoate
CID 156541165
methyl 3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 67520417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate (CID 156551901) is tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate is Cc1ccc(N)nc1-c1cccc(CC(C)(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is PNYICSMVHWMONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14-10-11-17(22)23-18(14)16-9-7-8-15(12-16)13-21(5,6)19(24)25-20(2,3)4/h7-12H,13H2,1-6H3,(H2,22,23).
What are the key properties of tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate?
tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 340.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(6-amino-3-methyl-2-pyridinyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156551901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).