ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate

C22H21F2N3O6 — CID 118300294

IUPACethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2cccnc2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H21F2N3O6/c1-3-31-20(29)18-15(9-13-5-4-8-25-11-13)19(28)27(18)21(30)26-12(2)14-6-7-16-17(10-14)33-22(23,24)32-16/h4-8,10-12,15,18H,3,9H2,1-2H3,(H,26,30)/t12-,15-,18+/m1/s1
InChIKeyXLDKDKVOAGNIKY-DWQUBVKVSA-N
MW461.42 g/mol
LogP2.81
Rot. Bonds6

About ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate

ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate (PubChem CID 118300294) has the molecular formula C22H21F2N3O6 and a molecular weight of 461.42 g/mol. Its IUPAC name is ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate
PubChem CID118300294
Molecular FormulaC22H21F2N3O6
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Nameethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2cccnc2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C22H21F2N3O6/c1-3-31-20(29)18-15(9-13-5-4-8-25-11-13)19(28)27(18)21(30)26-12(2)14-6-7-16-17(10-14)33-22(23,24)32-16/h4-8,10-12,15,18H,3,9H2,1-2H3,(H,26,30)/t12-,15-,18+/m1/s1
InChIKeyXLDKDKVOAGNIKY-DWQUBVKVSA-N
XLogP2.81
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate with MolForge

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Related Compounds

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 (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate
CID 144899902
(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
3-[(5-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123950794
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
acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 123649714
(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
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 160951713
3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123989735
ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate
CID 153079190
ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate
CID 174176589
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate (CID 118300294) is ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2cccnc2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate?
The InChIKey is XLDKDKVOAGNIKY-DWQUBVKVSA-N. The full InChI is InChI=1S/C22H21F2N3O6/c1-3-31-20(29)18-15(9-13-5-4-8-25-11-13)19(28)27(18)21(30)26-12(2)14-6-7-16-17(10-14)33-22(23,24)32-16/h4-8,10-12,15,18H,3,9H2,1-2H3,(H,26,30)/t12-,15-,18+/m1/s1.
What are the key properties of ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate?
ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate has a molecular weight of 461.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate is sourced from PubChem (CID 118300294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).