ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate

C13H20N2O3 — CID 68815378

IUPACethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N[C@@H](C)CC)nc(OC)c1
InChIInChI=1S/C13H20N2O3/c1-5-9(3)14-11-7-10(13(16)18-6-2)8-12(15-11)17-4/h7-9H,5-6H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeySJTSUPKXSPACBT-VIFPVBQESA-N
MW252.31 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate

ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate (PubChem CID 68815378) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate
PubChem CID68815378
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N[C@@H](C)CC)nc(OC)c1
InChIInChI=1S/C13H20N2O3/c1-5-9(3)14-11-7-10(13(16)18-6-2)8-12(15-11)17-4/h7-9H,5-6H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeySJTSUPKXSPACBT-VIFPVBQESA-N
XLogP2.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate (CID 68815378) is ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate is CCOC(=O)c1cc(N[C@@H](C)CC)nc(OC)c1.
What is the InChIKey of ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate?
The InChIKey is SJTSUPKXSPACBT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-9(3)14-11-7-10(13(16)18-6-2)8-12(15-11)17-4/h7-9H,5-6H2,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate?
ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate is sourced from PubChem (CID 68815378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).