methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate

C22H28N2O5S — CID 178149987

IUPACmethyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C2(NS(=O)C(C)(C)C)COC2)c(OCc2ccccc2)cc1C
InChIInChI=1S/C22H28N2O5S/c1-15-11-17(29-12-16-9-7-6-8-10-16)19(23-18(15)20(25)27-5)22(13-28-14-22)24-30(26)21(2,3)4/h6-11,24H,12-14H2,1-5H3
InChIKeyHUIHHJRLNFDQMX-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.03
Rot. Bonds7

About methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate

methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate (PubChem CID 178149987) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate
PubChem CID178149987
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namemethyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C2(NS(=O)C(C)(C)C)COC2)c(OCc2ccccc2)cc1C
InChIInChI=1S/C22H28N2O5S/c1-15-11-17(29-12-16-9-7-6-8-10-16)19(23-18(15)20(25)27-5)22(13-28-14-22)24-30(26)21(2,3)4/h6-11,24H,12-14H2,1-5H3
InChIKeyHUIHHJRLNFDQMX-UHFFFAOYSA-N
XLogP3.03
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate with MolForge

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Related Compounds

6-[4-(Decylsulfonylamino)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 152720835
5-(Cyclopropylmethoxy)-6-[4-(decylsulfonylamino)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 152724181
3-{6-tert-butoxycarbonyl-3-[6-(4-methoxyphenyl)-(5E)-5-hexenyloxy]-2-pyridyl}-propionic acid-tert-butyl ester
CID 19957426
Methyl 3-[6-formyl-3-[6-(4-methoxyphenyl)hex-5-enoxy]-2-pyridinyl]propanoate
CID 53731243
Tert-butyl 5-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-2-carboxylate
CID 53751327
Ethyl 3,4-dihydro-8-phenyl-2H-pyrano[2,3-c]pyridine-6-carboxylate
CID 66685388
Methyl 5-phenylmethoxy-6-propylpyridine-2-carboxylate
CID 66904990
5-Phenylmethoxy-6-propylpyridine-2-carboxylic acid
CID 66905163
3-{6-formyl-3-[6-(4-methoxyphenyl)-(5E)-5-hexenyloxy]-2-pyridyl}-propionic acid methyl ester
CID 86750768
6-[(1S)-1-aminopropyl]-5-phenylmethoxypyridine-2-carbaldehyde
CID 87405739
6-[(1S)-1-aminopentyl]-5-phenylmethoxypyridine-2-carbaldehyde
CID 87405754
6-[(1S)-1-amino-2-methylpropyl]-5-phenylmethoxypyridine-2-carbaldehyde
CID 87406660

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate (CID 178149987) is methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C2(NS(=O)C(C)(C)C)COC2)c(OCc2ccccc2)cc1C.
What is the InChIKey of methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate?
The InChIKey is HUIHHJRLNFDQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-15-11-17(29-12-16-9-7-6-8-10-16)19(23-18(15)20(25)27-5)22(13-28-14-22)24-30(26)21(2,3)4/h6-11,24H,12-14H2,1-5H3.
What are the key properties of methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate?
methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 178149987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).