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

C14H12F2N2O6 — CID 144899665

IUPAC(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
InChIInChI=1S/C14H12F2N2O6/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/h2-4,6,8H,5H2,1H3,(H,17,22)(H,20,21)/t6?,8-/m0/s1
InChIKeyWPTGWQWHJOVFEA-XDKWHASVSA-N
MW342.25 g/mol
LogP1.46
Rot. Bonds3

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

(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 144899665) has the molecular formula C14H12F2N2O6 and a molecular weight of 342.25 g/mol. Its IUPAC name is (2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID144899665
Molecular FormulaC14H12F2N2O6
Molecular Weight342.25 g/mol
Exact Mass342.07
IUPAC Name(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
InChIInChI=1S/C14H12F2N2O6/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/h2-4,6,8H,5H2,1H3,(H,17,22)(H,20,21)/t6?,8-/m0/s1
InChIKeyWPTGWQWHJOVFEA-XDKWHASVSA-N
XLogP1.46
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-methylpyridine;(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 144899850
(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
(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
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
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
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
(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
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
2-[(Z)-1,2-diaminoethenyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 174176847

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 144899665) is (2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (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.
What is the InChIKey of (2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WPTGWQWHJOVFEA-XDKWHASVSA-N. The full InChI is InChI=1S/C14H12F2N2O6/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/h2-4,6,8H,5H2,1H3,(H,17,22)(H,20,21)/t6?,8-/m0/s1.
What are the key properties of (2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 342.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 144899665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).