2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate

C23H28ClN3O6 — CID 87790790

IUPAC2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate
SMILESC=Cc1cc(C(=O)OC)cc(Cl)n1.CC[C@H](C)Nc1cc(C(=O)O)cc(C2OCCCO2)n1
InChIInChI=1S/C14H20N2O4.C9H8ClNO2/c1-3-9(2)15-12-8-10(13(17)18)7-11(16-12)14-19-5-4-6-20-14;1-3-7-4-6(9(12)13-2)5-8(10)11-7/h7-9,14H,3-6H2,1-2H3,(H,15,16)(H,17,18);3-5H,1H2,2H3/t9-;/m0./s1
InChIKeyOKHUAXCHDAHJJL-FVGYRXGTSA-N
MW477.95 g/mol
LogP4.59
Rot. Bonds7

About 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate

2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate (PubChem CID 87790790) has the molecular formula C23H28ClN3O6 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate
PubChem CID87790790
Molecular FormulaC23H28ClN3O6
Molecular Weight477.95 g/mol
Exact Mass477.17
IUPAC Name2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate
SMILESC=Cc1cc(C(=O)OC)cc(Cl)n1.CC[C@H](C)Nc1cc(C(=O)O)cc(C2OCCCO2)n1
InChIInChI=1S/C14H20N2O4.C9H8ClNO2/c1-3-9(2)15-12-8-10(13(17)18)7-11(16-12)14-19-5-4-6-20-14;1-3-7-4-6(9(12)13-2)5-8(10)11-7/h7-9,14H,3-6H2,1-2H3,(H,15,16)(H,17,18);3-5H,1H2,2H3/t9-;/m0./s1
InChIKeyOKHUAXCHDAHJJL-FVGYRXGTSA-N
XLogP4.59
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The IUPAC name of 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate (CID 87790790) is 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The canonical SMILES for 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate is C=Cc1cc(C(=O)OC)cc(Cl)n1.CC[C@H](C)Nc1cc(C(=O)O)cc(C2OCCCO2)n1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate?
The InChIKey is OKHUAXCHDAHJJL-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H20N2O4.C9H8ClNO2/c1-3-9(2)15-12-8-10(13(17)18)7-11(16-12)14-19-5-4-6-20-14;1-3-7-4-6(9(12)13-2)5-8(10)11-7/h7-9,14H,3-6H2,1-2H3,(H,15,16)(H,17,18);3-5H,1H2,2H3/t9-;/m0./s1.
What are the key properties of 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate?
2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate has a molecular weight of 477.95 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate is sourced from PubChem (CID 87790790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).