(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid

C23H20ClF2NO6 — CID 149472857

IUPAC(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](CC(=O)C1C(=O)N(CCc2cccc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H20ClF2NO6/c1-12(14-5-6-17-18(11-14)33-23(25,26)32-17)9-16(28)19-20(22(30)31)27(21(19)29)8-7-13-3-2-4-15(24)10-13/h2-6,10-12,19-20H,7-9H2,1H3,(H,30,31)/t12-,19?,20+/m0/s1
InChIKeyZBRWTEDDEXUCCV-CECXWGIGSA-N
MW479.86 g/mol
LogP3.88
Rot. Bonds8

About (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid

(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 149472857) has the molecular formula C23H20ClF2NO6 and a molecular weight of 479.86 g/mol. Its IUPAC name is (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID149472857
Molecular FormulaC23H20ClF2NO6
Molecular Weight479.86 g/mol
Exact Mass479.09
IUPAC Name(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](CC(=O)C1C(=O)N(CCc2cccc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H20ClF2NO6/c1-12(14-5-6-17-18(11-14)33-23(25,26)32-17)9-16(28)19-20(22(30)31)27(21(19)29)8-7-13-3-2-4-15(24)10-13/h2-6,10-12,19-20H,7-9H2,1H3,(H,30,31)/t12-,19?,20+/m0/s1
InChIKeyZBRWTEDDEXUCCV-CECXWGIGSA-N
XLogP3.88
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
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-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(1,3-thiazol-4-ylmethyl)azetidine-2-carboxylic acid
CID 159850302
(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
CID 121345050
(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
3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123989735
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[hydroxy-[methyl(1-phenylethyl)amino]methyl]-4-oxoazetidine-2-carboxylic acid
CID 144899811
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540
3-(3-chlorophenyl)butanoic acid
CID 71683749
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768722
1-chloro-3-(3-phenylbutyl)benzene
CID 173298175

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid (CID 149472857) is (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H](CC(=O)C1C(=O)N(CCc2cccc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is ZBRWTEDDEXUCCV-CECXWGIGSA-N. The full InChI is InChI=1S/C23H20ClF2NO6/c1-12(14-5-6-17-18(11-14)33-23(25,26)32-17)9-16(28)19-20(22(30)31)27(21(19)29)8-7-13-3-2-4-15(24)10-13/h2-6,10-12,19-20H,7-9H2,1H3,(H,30,31)/t12-,19?,20+/m0/s1.
What are the key properties of (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid?
(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 479.86 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 149472857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).