4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

C20H18ClF2N3O6 — CID 144899850

IUPAC4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.Cc1cc(Cl)ccn1
InChIInChI=1S/C14H12F2N2O6.C6H6ClN/c1-6(17-13(22)18-8(12(20)21)5-11(18)19)7-2-3-9-10(4-7)24-14(15,16)23-9;1-5-4-6(7)2-3-8-5/h2-4,6,8H,5H2,1H3,(H,17,22)(H,20,21);2-4H,1H3/t6?,8-;/m0./s1
InChIKeyWSHRQBYOQDRMHW-JLMZJVTKSA-N
MW469.83 g/mol
LogP3.51
Rot. Bonds3

About 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 144899850) has the molecular formula C20H18ClF2N3O6 and a molecular weight of 469.83 g/mol. Its IUPAC name is 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID144899850
Molecular FormulaC20H18ClF2N3O6
Molecular Weight469.83 g/mol
Exact Mass469.09
IUPAC Name4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC(NC(=O)N1C(=O)C[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.Cc1cc(Cl)ccn1
InChIInChI=1S/C14H12F2N2O6.C6H6ClN/c1-6(17-13(22)18-8(12(20)21)5-11(18)19)7-2-3-9-10(4-7)24-14(15,16)23-9;1-5-4-6(7)2-3-8-5/h2-4,6,8H,5H2,1H3,(H,17,22)(H,20,21);2-4H,1H3/t6?,8-;/m0./s1
InChIKeyWSHRQBYOQDRMHW-JLMZJVTKSA-N
XLogP3.51
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.83
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 144899665
1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;ethane;4-methylpyridin-2-amine
CID 144899655
3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123989735
3-[(5-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123950794
(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
CID 118299677
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118303486
ethyl (2S,3R)-3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 162596153
propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate
CID 123819270
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxyazetidine-2-carboxylic acid
CID 174179404
(3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane
CID 144899919
(2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299769
(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 126555136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 144899850) is 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)C[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.Cc1cc(Cl)ccn1.
What is the InChIKey of 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WSHRQBYOQDRMHW-JLMZJVTKSA-N. The full InChI is InChI=1S/C14H12F2N2O6.C6H6ClN/c1-6(17-13(22)18-8(12(20)21)5-11(18)19)7-2-3-9-10(4-7)24-14(15,16)23-9;1-5-4-6(7)2-3-8-5/h2-4,6,8H,5H2,1H3,(H,17,22)(H,20,21);2-4H,1H3/t6?,8-;/m0./s1.
What are the key properties of 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 469.83 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 144899850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).