ethyl 5-(tert-butylamino)pyridine-3-carboxylate

C12H18N2O2 — CID 82535159

IUPACethyl 5-(tert-butylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(NC(C)(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-5-16-11(15)9-6-10(8-13-7-9)14-12(2,3)4/h6-8,14H,5H2,1-4H3
InChIKeyBPUUKQWPUSJBCZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.47
Rot. Bonds3

About ethyl 5-(tert-butylamino)pyridine-3-carboxylate

ethyl 5-(tert-butylamino)pyridine-3-carboxylate (PubChem CID 82535159) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 5-(tert-butylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(tert-butylamino)pyridine-3-carboxylate
PubChem CID82535159
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 5-(tert-butylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(NC(C)(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-5-16-11(15)9-6-10(8-13-7-9)14-12(2,3)4/h6-8,14H,5H2,1-4H3
InChIKeyBPUUKQWPUSJBCZ-UHFFFAOYSA-N
XLogP2.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-(pyridin-4-ylamino)pyridine-3-carboxylate
CID 82535099
3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
CID 82535045
ethyl 5-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]pyridine-3-carboxylate
CID 110453095
ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate
CID 110453092
ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
CID 178133501
5-(tert-butylamino)-N,N-diethylpyridine-3-carboxamide
CID 109238760
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethyl 5-(3-acetylanilino)pyridine-3-carboxylate
CID 82535061
ethyl 5-[(1-methylimidazol-2-yl)methylamino]pyridine-3-carboxylate
CID 82535225
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
N-butan-2-yl-5-(tert-butylamino)pyridine-3-carboxamide
CID 109225186

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(tert-butylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(tert-butylamino)pyridine-3-carboxylate (CID 82535159) is ethyl 5-(tert-butylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(tert-butylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(tert-butylamino)pyridine-3-carboxylate is CCOC(=O)c1cncc(NC(C)(C)C)c1.
What is the InChIKey of ethyl 5-(tert-butylamino)pyridine-3-carboxylate?
The InChIKey is BPUUKQWPUSJBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-16-11(15)9-6-10(8-13-7-9)14-12(2,3)4/h6-8,14H,5H2,1-4H3.
What are the key properties of ethyl 5-(tert-butylamino)pyridine-3-carboxylate?
ethyl 5-(tert-butylamino)pyridine-3-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(tert-butylamino)pyridine-3-carboxylate is sourced from PubChem (CID 82535159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).