benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate

C23H21FN2O5 — CID 134936793

IUPACbenzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@H]1F
InChIInChI=1S/C23H21FN2O5/c1-13(2)17(23(30)31-12-14-8-4-3-5-9-14)25-19(24)18(22(25)29)26-20(27)15-10-6-7-11-16(15)21(26)28/h3-11,13,17-19H,12H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyZZSYQWXZRHNXEW-QRVBRYPASA-N
MW424.43 g/mol
LogP2.56
Rot. Bonds6

About benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate

benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate (PubChem CID 134936793) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate
PubChem CID134936793
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Namebenzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@H]1F
InChIInChI=1S/C23H21FN2O5/c1-13(2)17(23(30)31-12-14-8-4-3-5-9-14)25-19(24)18(22(25)29)26-20(27)15-10-6-7-11-16(15)21(26)28/h3-11,13,17-19H,12H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyZZSYQWXZRHNXEW-QRVBRYPASA-N
XLogP2.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
(2S)-5-(Benzyloxy)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-5-oxopentanoic acid
CID 11100670
(1,3-Dioxoisoindolin-2-yl)methyl 2-(((benzyloxy)carbonyl)amino)propanoate
CID 660529
[2-(Dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
2-Benzyloxycarbonylamino-3-methyl-pentanoic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 3844891
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzoate
CID 711247
2-(1,3-Dioxoisoindolin-2-yl)ethyl 2,5-difluorobenzoate
CID 49777648
4-Phthalimidobutyl benzoate
CID 5072573
4-Fluorobenzyl 3-(1,3-dioxoisoindolin-2-yl)propanoate
CID 735046
(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl 2-fluorobenzoate
CID 806252
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-(trifluoromethyl)benzoate
CID 2391178
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 3-methylbenzoate
CID 2681967

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate?
The IUPAC name of benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate (CID 134936793) is benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate is CC(C)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@H]1F.
What is the InChIKey of benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate?
The InChIKey is ZZSYQWXZRHNXEW-QRVBRYPASA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-13(2)17(23(30)31-12-14-8-4-3-5-9-14)25-19(24)18(22(25)29)26-20(27)15-10-6-7-11-16(15)21(26)28/h3-11,13,17-19H,12H2,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate?
benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate has a molecular weight of 424.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2R,3S)-3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 134936793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).